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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/mir155-ea6cb099/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir155-ea6cb099/inputs/seq.fa: 1 curr_seq: _uaaugcuaaucgugauagggg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uaaugcuaaucgugauagggg RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -77.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -141.948686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.948686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.948686 (E_RNA) where: Base-Base interactions energy: -79.650 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.472 local terms energy: -61.826294 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -136.347084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.347084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.347084 (E_RNA) where: Base-Base interactions energy: -65.800 where: short stacking energy: -65.800 Base-Backbone interact. energy: -0.025 local terms energy: -70.522056 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -118.832400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.832400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.832400 (E_RNA) where: Base-Base interactions energy: -52.076 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.002 local terms energy: -66.754406 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -13.446 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -110.899038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.899038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.899038 (E_RNA) where: Base-Base interactions energy: -49.753 where: short stacking energy: -45.847 Base-Backbone interact. energy: -0.768 local terms energy: -60.377385 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -8.588 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -103.245175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.245175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.245175 (E_RNA) where: Base-Base interactions energy: -34.816 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.060 local terms energy: -68.368822 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -90.794602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.794602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.794602 (E_RNA) where: Base-Base interactions energy: -41.546 where: short stacking energy: -30.904 Base-Backbone interact. energy: -0.118 local terms energy: -49.130105 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -1.446 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.790611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.790611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.790611 (E_RNA) where: Base-Base interactions energy: -34.259 where: short stacking energy: -29.035 Base-Backbone interact. energy: -1.288 local terms energy: -58.243388 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -11.109 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -86.972704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.972704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.972704 (E_RNA) where: Base-Base interactions energy: -32.590 where: short stacking energy: -32.485 Base-Backbone interact. energy: -0.693 local terms energy: -53.689686 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -80.275052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.275052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.275052 (E_RNA) where: Base-Base interactions energy: -34.385 where: short stacking energy: -22.518 Base-Backbone interact. energy: -0.242 local terms energy: -45.647940 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -79.250502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.250502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.250502 (E_RNA) where: Base-Base interactions energy: -2.786 where: short stacking energy: -2.786 Base-Backbone interact. energy: -0.000 local terms energy: -76.464748 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -4.547 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -177.165841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.165841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.165841 (E_RNA) where: Base-Base interactions energy: -108.564 where: short stacking energy: -44.337 Base-Backbone interact. energy: -0.785 local terms energy: -67.817257 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -147.904137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.904137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.904137 (E_RNA) where: Base-Base interactions energy: -86.395 where: short stacking energy: -55.494 Base-Backbone interact. energy: -0.072 local terms energy: -61.436801 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -128.482824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.482824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.482824 (E_RNA) where: Base-Base interactions energy: -68.497 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.824 local terms energy: -59.160941 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -121.640986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.640986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.640986 (E_RNA) where: Base-Base interactions energy: -52.631 where: short stacking energy: -51.771 Base-Backbone interact. energy: -0.115 local terms energy: -68.894748 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -167.197221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.197221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.197221 (E_RNA) where: Base-Base interactions energy: -96.666 where: short stacking energy: -47.931 Base-Backbone interact. energy: -0.289 local terms energy: -70.241971 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -14.030 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -98.938545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.938545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.938545 (E_RNA) where: Base-Base interactions energy: -48.342 where: short stacking energy: -30.203 Base-Backbone interact. energy: 0.270 local terms energy: -50.866963 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -96.315857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.315857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.315857 (E_RNA) where: Base-Base interactions energy: -51.755 where: short stacking energy: -27.594 Base-Backbone interact. energy: -0.634 local terms energy: -43.926666 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -3.731 tors. eta vs tors. theta energy: -7.487 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -97.144539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.144539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.144539 (E_RNA) where: Base-Base interactions energy: -53.363 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.391 local terms energy: -43.390805 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -0.383 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -84.952945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.952945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.952945 (E_RNA) where: Base-Base interactions energy: -33.639 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.120 local terms energy: -51.193628 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -4.523 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -77.661371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.661371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.661371 (E_RNA) where: Base-Base interactions energy: -26.414 where: short stacking energy: -26.587 Base-Backbone interact. energy: -0.155 local terms energy: -51.092392 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -193.486137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.486137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.486137 (E_RNA) where: Base-Base interactions energy: -119.469 where: short stacking energy: -55.648 Base-Backbone interact. energy: -0.041 local terms energy: -73.975595 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -17.653 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -156.087767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.087767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.087767 (E_RNA) where: Base-Base interactions energy: -85.003 where: short stacking energy: -59.072 Base-Backbone interact. energy: -1.597 local terms energy: -69.487059 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -121.065729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.065729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.065729 (E_RNA) where: Base-Base interactions energy: -64.134 where: short stacking energy: -37.681 Base-Backbone interact. energy: -0.404 local terms energy: -56.527180 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -114.413361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.413361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.413361 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -44.991 Base-Backbone interact. energy: -0.098 local terms energy: -64.570111 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -11.384 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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -183.490141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.490141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.490141 (E_RNA) where: Base-Base interactions energy: -122.261 where: short stacking energy: -57.506 Base-Backbone interact. energy: -0.064 local terms energy: -61.165547 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -91.404443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.404443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.404443 (E_RNA) where: Base-Base interactions energy: -31.578 where: short stacking energy: -26.224 Base-Backbone interact. energy: -0.080 local terms energy: -59.746278 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -88.222347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.222347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.222347 (E_RNA) where: Base-Base interactions energy: -32.776 where: short stacking energy: -29.320 Base-Backbone interact. energy: -0.028 local terms energy: -55.419142 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -82.581096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.581096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.581096 (E_RNA) where: Base-Base interactions energy: -35.941 where: short stacking energy: -22.649 Base-Backbone interact. energy: -0.155 local terms energy: -46.484899 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -2.378 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -85.246965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.246965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.246965 (E_RNA) where: Base-Base interactions energy: -34.544 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.114 local terms energy: -50.589030 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -79.303016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.303016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.303016 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -34.818 Base-Backbone interact. energy: -0.251 local terms energy: -45.460894 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -4.716 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -198.635738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.635738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.635738 (E_RNA) where: Base-Base interactions energy: -123.459 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.041 local terms energy: -75.136138 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -17.101 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: 5 Temperature: 0.950000 Total energy: -151.286671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.286671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.286671 (E_RNA) where: Base-Base interactions energy: -78.989 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.136 local terms energy: -72.160954 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -132.325411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.325411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.325411 (E_RNA) where: Base-Base interactions energy: -61.802 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.050 local terms energy: -70.473286 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -10.996 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -193.818643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.818643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.818643 (E_RNA) where: Base-Base interactions energy: -124.568 where: short stacking energy: -59.486 Base-Backbone interact. energy: -0.017 local terms energy: -69.233652 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -92.162971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.162971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.162971 (E_RNA) where: Base-Base interactions energy: -36.357 where: short stacking energy: -36.357 Base-Backbone interact. energy: 1.161 local terms energy: -56.967365 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -7.466 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -100.034815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.034815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.034815 (E_RNA) where: Base-Base interactions energy: -45.628 where: short stacking energy: -31.988 Base-Backbone interact. energy: -0.904 local terms energy: -53.502828 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -7.430 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -92.555083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.555083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.555083 (E_RNA) where: Base-Base interactions energy: -34.882 where: short stacking energy: -34.278 Base-Backbone interact. energy: -0.006 local terms energy: -57.667005 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -83.225404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.225404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.225404 (E_RNA) where: Base-Base interactions energy: -30.410 where: short stacking energy: -17.767 Base-Backbone interact. energy: 0.167 local terms energy: -52.982740 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -1.688 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -76.249073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.249073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.249073 (E_RNA) where: Base-Base interactions energy: -36.418 where: short stacking energy: -22.653 Base-Backbone interact. energy: 0.695 local terms energy: -40.526066 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: 2.427 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -75.765050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.765050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.765050 (E_RNA) where: Base-Base interactions energy: -42.478 where: short stacking energy: -17.985 Base-Backbone interact. energy: -0.205 local terms energy: -33.082018 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -1.472 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: 3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -196.410390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.410390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.410390 (E_RNA) where: Base-Base interactions energy: -125.126 where: short stacking energy: -58.222 Base-Backbone interact. energy: -0.251 local terms energy: -71.033372 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -150.512930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.512930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.512930 (E_RNA) where: Base-Base interactions energy: -80.966 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.003 local terms energy: -69.544843 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -182.366991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.366991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.366991 (E_RNA) where: Base-Base interactions energy: -115.050 where: short stacking energy: -54.154 Base-Backbone interact. energy: -0.648 local terms energy: -66.669491 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -17.199 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -103.203196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.203196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.203196 (E_RNA) where: Base-Base interactions energy: -43.196 where: short stacking energy: -41.547 Base-Backbone interact. energy: -0.012 local terms energy: -59.994958 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -98.909946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.909946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.909946 (E_RNA) where: Base-Base interactions energy: -42.766 where: short stacking energy: -42.147 Base-Backbone interact. energy: -0.099 local terms energy: -56.044800 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -5.614 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: 6 Temperature: 1.150000 Total energy: -100.169730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.169730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.169730 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -43.910 Base-Backbone interact. energy: -0.618 local terms energy: -54.667148 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -92.024426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.024426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.024426 (E_RNA) where: Base-Base interactions energy: -40.238 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.149 local terms energy: -51.637725 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -2.258 tors. eta vs tors. theta energy: -10.972 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -96.592833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.592833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.592833 (E_RNA) where: Base-Base interactions energy: -43.434 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.557 local terms energy: -53.715928 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -88.313433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.313433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.313433 (E_RNA) where: Base-Base interactions energy: -44.095 where: short stacking energy: -34.348 Base-Backbone interact. energy: -0.075 local terms energy: -44.142795 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -1.562 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -72.755084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.755084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.755084 (E_RNA) where: Base-Base interactions energy: -32.189 where: short stacking energy: -27.633 Base-Backbone interact. energy: -0.087 local terms energy: -40.479212 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -1.681 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -196.904439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.904439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.904439 (E_RNA) where: Base-Base interactions energy: -117.653 where: short stacking energy: -68.892 Base-Backbone interact. energy: -0.305 local terms energy: -78.946407 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -214.936395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.936395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.936395 (E_RNA) where: Base-Base interactions energy: -150.607 where: short stacking energy: -67.485 Base-Backbone interact. energy: -1.030 local terms energy: -63.298856 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -2.249 tors. eta vs tors. theta energy: -17.106 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: 7 Temperature: 1.000000 Total energy: -120.867261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.867261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.867261 (E_RNA) where: Base-Base interactions energy: -53.848 where: short stacking energy: -53.228 Base-Backbone interact. energy: -0.005 local terms energy: -67.014092 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -106.460997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.460997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.460997 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -44.733 Base-Backbone interact. energy: -0.033 local terms energy: -61.694973 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -9.234 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: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -122.235452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.235452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.235452 (E_RNA) where: Base-Base interactions energy: -61.605 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.270 local terms energy: -60.360505 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -106.151405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.151405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.151405 (E_RNA) where: Base-Base interactions energy: -50.659 where: short stacking energy: -37.323 Base-Backbone interact. energy: -0.134 local terms energy: -55.358385 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -8.887 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: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -101.840580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.840580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.840580 (E_RNA) where: Base-Base interactions energy: -45.406 where: short stacking energy: -26.721 Base-Backbone interact. energy: 0.259 local terms energy: -56.693316 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -82.659137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.659137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.659137 (E_RNA) where: Base-Base interactions energy: -29.349 where: short stacking energy: -28.794 Base-Backbone interact. energy: 0.367 local terms energy: -53.677620 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -92.611243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.611243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.611243 (E_RNA) where: Base-Base interactions energy: -37.452 where: short stacking energy: -23.717 Base-Backbone interact. energy: -0.110 local terms energy: -55.049806 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -80.226975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.226975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.226975 (E_RNA) where: Base-Base interactions energy: -23.648 where: short stacking energy: -22.242 Base-Backbone interact. energy: 0.710 local terms energy: -57.289445 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -224.201023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.201023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.201023 (E_RNA) where: Base-Base interactions energy: -153.514 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.074 local terms energy: -70.612584 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -18.868 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -188.938594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.938594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.938594 (E_RNA) where: Base-Base interactions energy: -121.382 where: short stacking energy: -61.697 Base-Backbone interact. energy: 0.271 local terms energy: -67.828204 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -16.015 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -114.715089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.715089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.715089 (E_RNA) where: Base-Base interactions energy: -47.489 where: short stacking energy: -47.489 Base-Backbone interact. energy: 0.214 local terms energy: -67.440090 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -10.165 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -116.664017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.664017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.664017 (E_RNA) where: Base-Base interactions energy: -55.042 where: short stacking energy: -55.042 Base-Backbone interact. energy: 0.480 local terms energy: -62.101894 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -129.590897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.590897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.590897 (E_RNA) where: Base-Base interactions energy: -59.394 where: short stacking energy: -49.798 Base-Backbone interact. energy: 0.205 local terms energy: -70.401865 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -95.303314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.303314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.303314 (E_RNA) where: Base-Base interactions energy: -50.606 where: short stacking energy: -34.006 Base-Backbone interact. energy: -0.031 local terms energy: -44.666129 where: bonds (distance) C4'-P energy: -7.293 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -83.963942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.963942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.963942 (E_RNA) where: Base-Base interactions energy: -31.310 where: short stacking energy: -31.020 Base-Backbone interact. energy: -0.115 local terms energy: -52.538852 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -79.670532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.670532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.670532 (E_RNA) where: Base-Base interactions energy: -36.233 where: short stacking energy: -25.390 Base-Backbone interact. energy: -0.323 local terms energy: -43.114167 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -4.893 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -83.843981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.843981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.843981 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -25.576 Base-Backbone interact. energy: 2.248 local terms energy: -46.726122 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -8.361 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -79.482048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.482048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.482048 (E_RNA) where: Base-Base interactions energy: -32.301 where: short stacking energy: -32.301 Base-Backbone interact. energy: -0.022 local terms energy: -47.159069 where: bonds (distance) C4'-P energy: -9.305 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -220.846091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.846091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.846091 (E_RNA) where: Base-Base interactions energy: -149.021 where: short stacking energy: -71.669 Base-Backbone interact. energy: -0.330 local terms energy: -71.495015 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -136.905155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.905155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.905155 (E_RNA) where: Base-Base interactions energy: -63.868 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.006 local terms energy: -73.030685 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -186.069980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.069980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.069980 (E_RNA) where: Base-Base interactions energy: -122.938 where: short stacking energy: -57.015 Base-Backbone interact. energy: 0.215 local terms energy: -63.347197 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -10.044 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -117.424029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.424029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.424029 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -40.922 Base-Backbone interact. energy: -0.004 local terms energy: -71.942430 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -101.436507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.436507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.436507 (E_RNA) where: Base-Base interactions energy: -45.633 where: short stacking energy: -44.604 Base-Backbone interact. energy: -0.267 local terms energy: -55.535851 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -8.258 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: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -90.870768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.870768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.870768 (E_RNA) where: Base-Base interactions energy: -42.389 where: short stacking energy: -29.705 Base-Backbone interact. energy: -0.458 local terms energy: -48.022889 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -0.896 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -83.489658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.489658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.489658 (E_RNA) where: Base-Base interactions energy: -29.277 where: short stacking energy: -27.684 Base-Backbone interact. energy: -0.343 local terms energy: -53.869838 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -94.383254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.383254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.383254 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -32.829 Base-Backbone interact. energy: -0.008 local terms energy: -60.642628 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -7.752 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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -79.717726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.717726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.717726 (E_RNA) where: Base-Base interactions energy: -33.666 where: short stacking energy: -19.490 Base-Backbone interact. energy: 0.108 local terms energy: -46.159966 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: 3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -93.534779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.534779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.534779 (E_RNA) where: Base-Base interactions energy: -39.828 where: short stacking energy: -39.828 Base-Backbone interact. energy: -0.003 local terms energy: -53.703486 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -7.974 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -10.495 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -218.825640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.825640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.825640 (E_RNA) where: Base-Base interactions energy: -149.097 where: short stacking energy: -63.155 Base-Backbone interact. energy: -0.600 local terms energy: -69.128695 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -134.308238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.308238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.308238 (E_RNA) where: Base-Base interactions energy: -64.257 where: short stacking energy: -64.257 Base-Backbone interact. energy: -0.091 local terms energy: -69.960730 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -189.757582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.757582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.757582 (E_RNA) where: Base-Base interactions energy: -120.853 where: short stacking energy: -53.018 Base-Backbone interact. energy: -0.182 local terms energy: -68.722282 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -126.506658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.506658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.506658 (E_RNA) where: Base-Base interactions energy: -69.172 where: short stacking energy: -51.561 Base-Backbone interact. energy: -0.188 local terms energy: -57.146356 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -112.855568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.855568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.855568 (E_RNA) where: Base-Base interactions energy: -58.686 where: short stacking energy: -52.572 Base-Backbone interact. energy: -0.026 local terms energy: -54.143717 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -87.045790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.045790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.045790 (E_RNA) where: Base-Base interactions energy: -30.780 where: short stacking energy: -28.042 Base-Backbone interact. energy: -0.259 local terms energy: -56.006649 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -2.792 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -97.460799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.460799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.460799 (E_RNA) where: Base-Base interactions energy: -43.285 where: short stacking energy: -42.884 Base-Backbone interact. energy: 1.145 local terms energy: -55.320572 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -2.428 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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -81.283357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.283357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.283357 (E_RNA) where: Base-Base interactions energy: -28.707 where: short stacking energy: -28.707 Base-Backbone interact. energy: -0.667 local terms energy: -51.909372 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -87.307320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.307320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.307320 (E_RNA) where: Base-Base interactions energy: -46.371 where: short stacking energy: -18.531 Base-Backbone interact. energy: -0.579 local terms energy: -40.357468 where: bonds (distance) C4'-P energy: -6.183 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -76.792620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.792620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.792620 (E_RNA) where: Base-Base interactions energy: -34.970 where: short stacking energy: -29.916 Base-Backbone interact. energy: -0.245 local terms energy: -41.578141 where: bonds (distance) C4'-P energy: -9.281 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -214.220045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.220045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.220045 (E_RNA) where: Base-Base interactions energy: -140.053 where: short stacking energy: -63.959 Base-Backbone interact. energy: -0.129 local terms energy: -74.038962 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -195.851849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.851849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.851849 (E_RNA) where: Base-Base interactions energy: -123.757 where: short stacking energy: -48.452 Base-Backbone interact. energy: -0.081 local terms energy: -72.013691 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -14.025 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -134.760381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.760381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.760381 (E_RNA) where: Base-Base interactions energy: -66.181 where: short stacking energy: -59.174 Base-Backbone interact. energy: -0.070 local terms energy: -68.509665 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -157.933733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.933733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.933733 (E_RNA) where: Base-Base interactions energy: -93.470 where: short stacking energy: -50.303 Base-Backbone interact. energy: -1.168 local terms energy: -63.295889 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -121.704744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.704744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.704744 (E_RNA) where: Base-Base interactions energy: -60.427 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.003 local terms energy: -61.275078 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -7.401 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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -91.304353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.304353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.304353 (E_RNA) where: Base-Base interactions energy: -39.454 where: short stacking energy: -27.377 Base-Backbone interact. energy: -0.113 local terms energy: -51.737918 where: bonds (distance) C4'-P energy: -6.650 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -92.828108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.828108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.828108 (E_RNA) where: Base-Base interactions energy: -31.768 where: short stacking energy: -31.136 Base-Backbone interact. energy: -0.229 local terms energy: -60.831289 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -3.991 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -101.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614142 (E_RNA) where: Base-Base interactions energy: -51.911 where: short stacking energy: -37.715 Base-Backbone interact. energy: -0.407 local terms energy: -49.295878 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -80.339281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.339281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.339281 (E_RNA) where: Base-Base interactions energy: -28.368 where: short stacking energy: -25.813 Base-Backbone interact. energy: -0.056 local terms energy: -51.914708 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -86.515293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.515293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.515293 (E_RNA) where: Base-Base interactions energy: -28.613 where: short stacking energy: -24.806 Base-Backbone interact. energy: -0.008 local terms energy: -57.894010 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -10.467 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -219.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.514353 (E_RNA) where: Base-Base interactions energy: -143.548 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.535 local terms energy: -75.431199 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -194.499007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.499007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.499007 (E_RNA) where: Base-Base interactions energy: -125.579 where: short stacking energy: -42.075 Base-Backbone interact. energy: -0.729 local terms energy: -68.191248 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -12.334 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: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -163.486218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.486218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.486218 (E_RNA) where: Base-Base interactions energy: -90.495 where: short stacking energy: -47.897 Base-Backbone interact. energy: -1.545 local terms energy: -71.445804 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -144.520824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.520824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.520824 (E_RNA) where: Base-Base interactions energy: -79.976 where: short stacking energy: -50.527 Base-Backbone interact. energy: -0.152 local terms energy: -64.392742 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -116.970163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.970163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.970163 (E_RNA) where: Base-Base interactions energy: -49.174 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.006 local terms energy: -67.789799 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -155.933804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.933804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.933804 (E_RNA) where: Base-Base interactions energy: -102.536 where: short stacking energy: -46.809 Base-Backbone interact. energy: -0.032 local terms energy: -53.366285 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -0.986 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -102.867491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.867491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.867491 (E_RNA) where: Base-Base interactions energy: -60.230 where: short stacking energy: -23.410 Base-Backbone interact. energy: -0.757 local terms energy: -41.880463 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -8.529 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: 4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -87.208861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.208861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.208861 (E_RNA) where: Base-Base interactions energy: -48.742 where: short stacking energy: -21.479 Base-Backbone interact. energy: -0.579 local terms energy: -37.887837 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -10.967 flat angles C4'-P-C4' energy: -7.889 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -75.671932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.671932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.671932 (E_RNA) where: Base-Base interactions energy: -26.407 where: short stacking energy: -26.407 Base-Backbone interact. energy: -1.049 local terms energy: -48.216059 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -3.695 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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -72.051368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.051368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.051368 (E_RNA) where: Base-Base interactions energy: -27.928 where: short stacking energy: -27.928 Base-Backbone interact. energy: 0.187 local terms energy: -44.309996 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -10.012 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -222.669146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.669146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.669146 (E_RNA) where: Base-Base interactions energy: -143.617 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.071 local terms energy: -78.980608 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -19.235 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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -201.109034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.109034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.109034 (E_RNA) where: Base-Base interactions energy: -129.235 where: short stacking energy: -54.006 Base-Backbone interact. energy: -0.009 local terms energy: -71.865322 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -18.075 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: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -162.538583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.538583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.538583 (E_RNA) where: Base-Base interactions energy: -94.387 where: short stacking energy: -53.530 Base-Backbone interact. energy: -0.081 local terms energy: -68.070893 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -14.708 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: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -108.672455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.672455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.672455 (E_RNA) where: Base-Base interactions energy: -42.557 where: short stacking energy: -34.305 Base-Backbone interact. energy: -1.187 local terms energy: -64.927737 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -10.492 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -117.454609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.454609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.454609 (E_RNA) where: Base-Base interactions energy: -67.652 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.037 local terms energy: -49.765812 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -7.495 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -155.922836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.922836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.922836 (E_RNA) where: Base-Base interactions energy: -95.688 where: short stacking energy: -41.781 Base-Backbone interact. energy: -1.048 local terms energy: -59.186889 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -6.325 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -105.984303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.984303 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -26.025 Base-Backbone interact. energy: -0.717 local terms energy: -50.567434 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -1.586 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -90.705250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.705250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.705250 (E_RNA) where: Base-Base interactions energy: -35.035 where: short stacking energy: -28.977 Base-Backbone interact. energy: -0.131 local terms energy: -55.539739 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -90.762908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.762908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.762908 (E_RNA) where: Base-Base interactions energy: -45.685 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.124 local terms energy: -44.953950 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -9.642 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -74.772444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.772444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.772444 (E_RNA) where: Base-Base interactions energy: -28.860 where: short stacking energy: -28.817 Base-Backbone interact. energy: -0.138 local terms energy: -45.773476 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -208.087847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.087847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.087847 (E_RNA) where: Base-Base interactions energy: -134.202 where: short stacking energy: -59.159 Base-Backbone interact. energy: -0.155 local terms energy: -73.731457 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -19.856 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -218.279483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.279483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.279483 (E_RNA) where: Base-Base interactions energy: -144.499 where: short stacking energy: -63.419 Base-Backbone interact. energy: -0.722 local terms energy: -73.058136 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -125.122717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.122717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.122717 (E_RNA) where: Base-Base interactions energy: -65.019 where: short stacking energy: -42.499 Base-Backbone interact. energy: -0.134 local terms energy: -59.969880 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -141.227617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.227617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.227617 (E_RNA) where: Base-Base interactions energy: -84.843 where: short stacking energy: -34.824 Base-Backbone interact. energy: -0.221 local terms energy: -56.163391 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -4.377 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: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -174.832023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.832023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.832023 (E_RNA) where: Base-Base interactions energy: -103.461 where: short stacking energy: -47.642 Base-Backbone interact. energy: -0.060 local terms energy: -71.310723 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -18.940 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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -111.676521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.676521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.676521 (E_RNA) where: Base-Base interactions energy: -51.273 where: short stacking energy: -39.522 Base-Backbone interact. energy: 0.849 local terms energy: -61.252826 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -6.049 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -93.952162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.952162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.952162 (E_RNA) where: Base-Base interactions energy: -41.749 where: short stacking energy: -39.865 Base-Backbone interact. energy: -0.154 local terms energy: -52.048983 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -74.542566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.542566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.542566 (E_RNA) where: Base-Base interactions energy: -29.864 where: short stacking energy: -16.179 Base-Backbone interact. energy: -0.445 local terms energy: -44.233551 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -85.966697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.966697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.966697 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.284 local terms energy: -49.108003 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -78.405571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.405571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.405571 (E_RNA) where: Base-Base interactions energy: -32.899 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.268 local terms energy: -45.238861 where: bonds (distance) C4'-P energy: -7.665 bonds (distance) P-C4' energy: -10.994 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -211.372426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.372426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.372426 (E_RNA) where: Base-Base interactions energy: -137.219 where: short stacking energy: -62.785 Base-Backbone interact. energy: -0.057 local terms energy: -74.097086 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -18.175 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: 15 Temperature: 0.950000 Total energy: -206.581645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.581645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.581645 (E_RNA) where: Base-Base interactions energy: -141.002 where: short stacking energy: -66.276 Base-Backbone interact. energy: -0.695 local terms energy: -64.883861 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -111.955623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.955623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.955623 (E_RNA) where: Base-Base interactions energy: -57.414 where: short stacking energy: -38.321 Base-Backbone interact. energy: -1.008 local terms energy: -53.533706 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -10.990 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -8.949 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: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -174.090753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.090753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.090753 (E_RNA) where: Base-Base interactions energy: -104.170 where: short stacking energy: -50.302 Base-Backbone interact. energy: -0.757 local terms energy: -69.163919 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -16.868 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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -136.034875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.034875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.034875 (E_RNA) where: Base-Base interactions energy: -85.353 where: short stacking energy: -38.327 Base-Backbone interact. energy: 0.722 local terms energy: -51.403481 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -3.853 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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -101.161025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.161025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.161025 (E_RNA) where: Base-Base interactions energy: -47.257 where: short stacking energy: -30.900 Base-Backbone interact. energy: 1.425 local terms energy: -55.329258 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -90.020540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.020540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.020540 (E_RNA) where: Base-Base interactions energy: -34.234 where: short stacking energy: -17.254 Base-Backbone interact. energy: -0.309 local terms energy: -55.478020 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -88.401144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.401144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.401144 (E_RNA) where: Base-Base interactions energy: -42.685 where: short stacking energy: -31.802 Base-Backbone interact. energy: -0.058 local terms energy: -45.658165 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -83.661108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.661108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.661108 (E_RNA) where: Base-Base interactions energy: -33.928 where: short stacking energy: -24.211 Base-Backbone interact. energy: 0.059 local terms energy: -49.791530 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -73.716718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.716718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.716718 (E_RNA) where: Base-Base interactions energy: -25.847 where: short stacking energy: -18.937 Base-Backbone interact. energy: -0.142 local terms energy: -47.727842 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -210.981407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.981407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.981407 (E_RNA) where: Base-Base interactions energy: -135.357 where: short stacking energy: -61.245 Base-Backbone interact. energy: -0.062 local terms energy: -75.562996 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -16.175 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: 16 Temperature: 0.950000 Total energy: -214.258454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.258454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.258454 (E_RNA) where: Base-Base interactions energy: -146.428 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.038 local terms energy: -67.792961 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -177.812782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.812782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.812782 (E_RNA) where: Base-Base interactions energy: -107.331 where: short stacking energy: -58.280 Base-Backbone interact. energy: -0.017 local terms energy: -70.464366 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -112.018926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.018926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.018926 (E_RNA) where: Base-Base interactions energy: -49.108 where: short stacking energy: -48.544 Base-Backbone interact. energy: -0.162 local terms energy: -62.748302 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -4.210 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -142.693779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.693779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.693779 (E_RNA) where: Base-Base interactions energy: -84.168 where: short stacking energy: -46.760 Base-Backbone interact. energy: 0.519 local terms energy: -59.044541 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -87.574289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.574289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.574289 (E_RNA) where: Base-Base interactions energy: -31.298 where: short stacking energy: -31.298 Base-Backbone interact. energy: -0.237 local terms energy: -56.039378 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -96.136576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.136576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.136576 (E_RNA) where: Base-Base interactions energy: -42.546 where: short stacking energy: -40.109 Base-Backbone interact. energy: -1.477 local terms energy: -52.113119 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -7.533 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -95.836387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.836387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.836387 (E_RNA) where: Base-Base interactions energy: -40.049 where: short stacking energy: -34.578 Base-Backbone interact. energy: -0.024 local terms energy: -55.763591 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -7.332 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -86.495331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.495331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.495331 (E_RNA) where: Base-Base interactions energy: -33.549 where: short stacking energy: -28.695 Base-Backbone interact. energy: -0.712 local terms energy: -52.234600 where: bonds (distance) C4'-P energy: -9.077 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -5.010 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: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -80.303988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.303988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.303988 (E_RNA) where: Base-Base interactions energy: -28.608 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.034 local terms energy: -51.662819 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -210.730426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.730426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.730426 (E_RNA) where: Base-Base interactions energy: -139.438 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.694 local terms energy: -70.598154 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -209.041931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.041931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.041931 (E_RNA) where: Base-Base interactions energy: -132.182 where: short stacking energy: -58.402 Base-Backbone interact. energy: -0.070 local terms energy: -76.789959 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -177.397364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.397364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.397364 (E_RNA) where: Base-Base interactions energy: -108.032 where: short stacking energy: -51.041 Base-Backbone interact. energy: -0.256 local terms energy: -69.109330 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -16.838 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -151.948822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.948822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.948822 (E_RNA) where: Base-Base interactions energy: -89.618 where: short stacking energy: -49.674 Base-Backbone interact. energy: 1.687 local terms energy: -64.017767 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -114.450356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.450356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.450356 (E_RNA) where: Base-Base interactions energy: -57.399 where: short stacking energy: -52.630 Base-Backbone interact. energy: -0.003 local terms energy: -57.048127 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -95.613762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.613762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.613762 (E_RNA) where: Base-Base interactions energy: -41.373 where: short stacking energy: -33.614 Base-Backbone interact. energy: 0.276 local terms energy: -54.516807 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -95.399510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.399510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.399510 (E_RNA) where: Base-Base interactions energy: -41.621 where: short stacking energy: -36.907 Base-Backbone interact. energy: 0.548 local terms energy: -54.326949 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -89.075720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.075720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.075720 (E_RNA) where: Base-Base interactions energy: -30.429 where: short stacking energy: -28.295 Base-Backbone interact. energy: -0.106 local terms energy: -58.540001 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -5.786 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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -89.855049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.855049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.855049 (E_RNA) where: Base-Base interactions energy: -34.577 where: short stacking energy: -27.157 Base-Backbone interact. energy: -0.025 local terms energy: -55.252876 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -75.747427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.747427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.747427 (E_RNA) where: Base-Base interactions energy: -27.597 where: short stacking energy: -23.289 Base-Backbone interact. energy: -0.123 local terms energy: -48.028121 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -8.786 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: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -217.901397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.901397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.901397 (E_RNA) where: Base-Base interactions energy: -139.857 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.056 local terms energy: -77.988271 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -213.490780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.490780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.490780 (E_RNA) where: Base-Base interactions energy: -138.424 where: short stacking energy: -59.336 Base-Backbone interact. energy: -0.098 local terms energy: -74.968447 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -209.375456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.375456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.375456 (E_RNA) where: Base-Base interactions energy: -131.489 where: short stacking energy: -69.813 Base-Backbone interact. energy: -0.009 local terms energy: -77.876802 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -22.100 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: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -157.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.408700 (E_RNA) where: Base-Base interactions energy: -93.705 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.044 local terms energy: -63.659515 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -136.264899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.264899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.264899 (E_RNA) where: Base-Base interactions energy: -79.035 where: short stacking energy: -42.762 Base-Backbone interact. energy: -0.006 local terms energy: -57.224601 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -88.712643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.712643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.712643 (E_RNA) where: Base-Base interactions energy: -34.032 where: short stacking energy: -34.032 Base-Backbone interact. energy: -0.071 local terms energy: -54.609736 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -4.172 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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -82.146538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.146538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.146538 (E_RNA) where: Base-Base interactions energy: -36.955 where: short stacking energy: -29.939 Base-Backbone interact. energy: -0.291 local terms energy: -44.900677 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -6.242 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: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -93.173582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.173582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.173582 (E_RNA) where: Base-Base interactions energy: -31.871 where: short stacking energy: -30.242 Base-Backbone interact. energy: -0.164 local terms energy: -61.139124 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -79.940453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.940453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.940453 (E_RNA) where: Base-Base interactions energy: -34.066 where: short stacking energy: -31.258 Base-Backbone interact. energy: -0.106 local terms energy: -45.768888 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -75.741807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.741807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.741807 (E_RNA) where: Base-Base interactions energy: -25.402 where: short stacking energy: -22.412 Base-Backbone interact. energy: -0.026 local terms energy: -50.314077 where: bonds (distance) C4'-P energy: -7.392 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -210.986948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.986948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.986948 (E_RNA) where: Base-Base interactions energy: -138.347 where: short stacking energy: -67.217 Base-Backbone interact. energy: -0.005 local terms energy: -72.634236 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -212.454778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.454778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.454778 (E_RNA) where: Base-Base interactions energy: -136.799 where: short stacking energy: -72.789 Base-Backbone interact. energy: -0.002 local terms energy: -75.653900 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -20.955 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: 19 Temperature: 1.000000 Total energy: -202.765840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.765840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.765840 (E_RNA) where: Base-Base interactions energy: -129.152 where: short stacking energy: -66.497 Base-Backbone interact. energy: -0.003 local terms energy: -73.611172 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -149.871634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.871634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.871634 (E_RNA) where: Base-Base interactions energy: -80.708 where: short stacking energy: -51.685 Base-Backbone interact. energy: 0.275 local terms energy: -69.438948 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -11.766 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -125.918520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.918520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.918520 (E_RNA) where: Base-Base interactions energy: -75.288 where: short stacking energy: -38.813 Base-Backbone interact. energy: -0.180 local terms energy: -50.450683 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -108.512029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.512029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.512029 (E_RNA) where: Base-Base interactions energy: -47.631 where: short stacking energy: -45.930 Base-Backbone interact. energy: -0.665 local terms energy: -60.216351 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -95.120416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.120416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.120416 (E_RNA) where: Base-Base interactions energy: -40.294 where: short stacking energy: -21.797 Base-Backbone interact. energy: -0.539 local terms energy: -54.287230 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -2.924 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -87.648773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.648773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.648773 (E_RNA) where: Base-Base interactions energy: -39.550 where: short stacking energy: -24.005 Base-Backbone interact. energy: -1.092 local terms energy: -47.006941 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -85.721568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.721568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.721568 (E_RNA) where: Base-Base interactions energy: -37.388 where: short stacking energy: -37.388 Base-Backbone interact. energy: -0.159 local terms energy: -48.174162 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -8.762 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -7.743 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -85.536094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.536094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.536094 (E_RNA) where: Base-Base interactions energy: -36.487 where: short stacking energy: -24.829 Base-Backbone interact. energy: -0.163 local terms energy: -48.885258 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -212.854539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.854539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.854539 (E_RNA) where: Base-Base interactions energy: -138.606 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.152 local terms energy: -74.097283 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -202.247205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.247205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.247205 (E_RNA) where: Base-Base interactions energy: -124.890 where: short stacking energy: -56.601 Base-Backbone interact. energy: -0.050 local terms energy: -77.307401 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -201.205753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.205753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.205753 (E_RNA) where: Base-Base interactions energy: -132.364 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.178 local terms energy: -68.663592 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -151.269306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.269306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.269306 (E_RNA) where: Base-Base interactions energy: -86.744 where: short stacking energy: -54.455 Base-Backbone interact. energy: -1.075 local terms energy: -63.450783 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -15.746 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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -96.435733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.435733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.435733 (E_RNA) where: Base-Base interactions energy: -39.719 where: short stacking energy: -33.026 Base-Backbone interact. energy: -0.051 local terms energy: -56.665547 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -105.358668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.358668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.358668 (E_RNA) where: Base-Base interactions energy: -62.151 where: short stacking energy: -39.695 Base-Backbone interact. energy: -0.079 local terms energy: -43.129119 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: 0.402 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -91.170273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.170273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.170273 (E_RNA) where: Base-Base interactions energy: -42.026 where: short stacking energy: -37.704 Base-Backbone interact. energy: -0.552 local terms energy: -48.593091 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -5.967 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: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -96.627673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.627673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.627673 (E_RNA) where: Base-Base interactions energy: -55.941 where: short stacking energy: -25.627 Base-Backbone interact. energy: 1.778 local terms energy: -42.465012 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -81.353841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.353841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.353841 (E_RNA) where: Base-Base interactions energy: -34.865 where: short stacking energy: -22.263 Base-Backbone interact. energy: -0.171 local terms energy: -46.317375 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -79.919114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.919114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.919114 (E_RNA) where: Base-Base interactions energy: -33.827 where: short stacking energy: -30.524 Base-Backbone interact. energy: -0.027 local terms energy: -46.064479 where: bonds (distance) C4'-P energy: -3.997 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -4.465 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: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -206.386908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.386908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.386908 (E_RNA) where: Base-Base interactions energy: -137.061 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.094 local terms energy: -69.231987 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -8.800 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -212.773673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.773673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.773673 (E_RNA) where: Base-Base interactions energy: -131.216 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.020 local terms energy: -81.538122 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -204.846903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.846903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.846903 (E_RNA) where: Base-Base interactions energy: -126.183 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.329 local terms energy: -78.334104 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -19.617 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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -155.053786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.053786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.053786 (E_RNA) where: Base-Base interactions energy: -85.277 where: short stacking energy: -54.200 Base-Backbone interact. energy: -1.864 local terms energy: -67.912340 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -109.043403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.043403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.043403 (E_RNA) where: Base-Base interactions energy: -50.300 where: short stacking energy: -50.300 Base-Backbone interact. energy: -0.089 local terms energy: -58.654242 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -10.787 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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -104.659565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.659565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.659565 (E_RNA) where: Base-Base interactions energy: -41.020 where: short stacking energy: -37.824 Base-Backbone interact. energy: 0.193 local terms energy: -63.832628 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -88.459783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.459783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.459783 (E_RNA) where: Base-Base interactions energy: -27.063 where: short stacking energy: -25.394 Base-Backbone interact. energy: -0.006 local terms energy: -61.391052 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -94.858990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.858990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.858990 (E_RNA) where: Base-Base interactions energy: -40.549 where: short stacking energy: -28.645 Base-Backbone interact. energy: -0.519 local terms energy: -53.790890 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -79.986415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.986415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.986415 (E_RNA) where: Base-Base interactions energy: -31.243 where: short stacking energy: -31.243 Base-Backbone interact. energy: -0.122 local terms energy: -48.621414 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -9.657 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -4.440 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -83.407232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.407232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407232 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -27.466 Base-Backbone interact. energy: 1.496 local terms energy: -47.789582 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -6.127 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -219.633863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.633863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.633863 (E_RNA) where: Base-Base interactions energy: -139.008 where: short stacking energy: -70.030 Base-Backbone interact. energy: -0.185 local terms energy: -80.441262 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -212.769655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.769655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.769655 (E_RNA) where: Base-Base interactions energy: -132.838 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.165 local terms energy: -79.766756 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -199.184594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.184594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.184594 (E_RNA) where: Base-Base interactions energy: -126.818 where: short stacking energy: -56.883 Base-Backbone interact. energy: -0.069 local terms energy: -72.297206 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -153.002515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.002515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.002515 (E_RNA) where: Base-Base interactions energy: -82.763 where: short stacking energy: -53.533 Base-Backbone interact. energy: -1.412 local terms energy: -68.827810 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -104.720117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.720117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720117 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -42.910 Base-Backbone interact. energy: -0.718 local terms energy: -60.439441 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -126.409461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.409461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.409461 (E_RNA) where: Base-Base interactions energy: -71.225 where: short stacking energy: -31.658 Base-Backbone interact. energy: -0.919 local terms energy: -54.265922 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -99.829634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.829634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.829634 (E_RNA) where: Base-Base interactions energy: -46.001 where: short stacking energy: -37.822 Base-Backbone interact. energy: -0.702 local terms energy: -53.126165 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -5.572 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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -90.144496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.144496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.144496 (E_RNA) where: Base-Base interactions energy: -46.178 where: short stacking energy: -24.131 Base-Backbone interact. energy: -0.099 local terms energy: -43.868154 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -8.408 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -86.477683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.477683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.477683 (E_RNA) where: Base-Base interactions energy: -41.661 where: short stacking energy: -24.926 Base-Backbone interact. energy: -0.496 local terms energy: -44.320702 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -84.403512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.403512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.403512 (E_RNA) where: Base-Base interactions energy: -33.774 where: short stacking energy: -33.774 Base-Backbone interact. energy: -0.266 local terms energy: -50.362786 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -5.811 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: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -210.097532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.097532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.097532 (E_RNA) where: Base-Base interactions energy: -131.908 where: short stacking energy: -61.954 Base-Backbone interact. energy: -0.627 local terms energy: -77.562026 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -208.339664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.339664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.339664 (E_RNA) where: Base-Base interactions energy: -134.199 where: short stacking energy: -69.548 Base-Backbone interact. energy: 1.067 local terms energy: -75.207232 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -212.391188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.391188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.391188 (E_RNA) where: Base-Base interactions energy: -137.736 where: short stacking energy: -66.320 Base-Backbone interact. energy: 0.103 local terms energy: -74.758437 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -19.759 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -108.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.279077 (E_RNA) where: Base-Base interactions energy: -45.872 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.207 local terms energy: -62.199422 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -142.219333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.219333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.219333 (E_RNA) where: Base-Base interactions energy: -75.425 where: short stacking energy: -38.783 Base-Backbone interact. energy: -0.220 local terms energy: -66.573939 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -121.968455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.968455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.968455 (E_RNA) where: Base-Base interactions energy: -62.715 where: short stacking energy: -44.329 Base-Backbone interact. energy: -0.159 local terms energy: -59.094934 where: bonds (distance) C4'-P energy: -7.607 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -89.389974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.389974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.389974 (E_RNA) where: Base-Base interactions energy: -37.176 where: short stacking energy: -36.998 Base-Backbone interact. energy: -0.051 local terms energy: -52.163296 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -95.876024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.876024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.876024 (E_RNA) where: Base-Base interactions energy: -44.783 where: short stacking energy: -23.478 Base-Backbone interact. energy: -0.216 local terms energy: -50.876824 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -86.233847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.233847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.233847 (E_RNA) where: Base-Base interactions energy: -45.988 where: short stacking energy: -26.635 Base-Backbone interact. energy: 0.850 local terms energy: -41.095499 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -7.486 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -4.364 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: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -76.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.281485 (E_RNA) where: Base-Base interactions energy: -27.614 where: short stacking energy: -14.285 Base-Backbone interact. energy: -0.355 local terms energy: -48.312362 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -197.207813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.207813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.207813 (E_RNA) where: Base-Base interactions energy: -121.619 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.841 local terms energy: -74.747548 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -210.121425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.121425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.121425 (E_RNA) where: Base-Base interactions energy: -133.905 where: short stacking energy: -61.475 Base-Backbone interact. energy: -0.003 local terms energy: -76.213763 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -15.829 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: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -212.984631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.984631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.984631 (E_RNA) where: Base-Base interactions energy: -132.295 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.002 local terms energy: -80.688122 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -142.958524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.958524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.958524 (E_RNA) where: Base-Base interactions energy: -85.516 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.435 local terms energy: -57.007435 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -9.527 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: 24 Temperature: 1.100000 Total energy: -144.248788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.248788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.248788 (E_RNA) where: Base-Base interactions energy: -85.294 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.067 local terms energy: -58.887808 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -118.587985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.587985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.587985 (E_RNA) where: Base-Base interactions energy: -61.540 where: short stacking energy: -32.878 Base-Backbone interact. energy: -0.010 local terms energy: -57.037770 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -6.589 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -94.137810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.137810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.137810 (E_RNA) where: Base-Base interactions energy: -37.888 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.117 local terms energy: -56.132985 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -80.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.343207 (E_RNA) where: Base-Base interactions energy: -28.479 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.069 local terms energy: -51.795104 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -79.014621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.014621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.014621 (E_RNA) where: Base-Base interactions energy: -28.584 where: short stacking energy: -28.584 Base-Backbone interact. energy: -0.305 local terms energy: -50.126323 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -4.615 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -87.318978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.318978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.318978 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -27.730 Base-Backbone interact. energy: -1.881 local terms energy: -49.970015 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -10.256 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -2.248 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -198.748158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.748158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.748158 (E_RNA) where: Base-Base interactions energy: -132.001 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.359 local terms energy: -66.387388 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -209.601586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.601586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.601586 (E_RNA) where: Base-Base interactions energy: -134.951 where: short stacking energy: -64.879 Base-Backbone interact. energy: -0.100 local terms energy: -74.550765 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -17.042 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: 25 Temperature: 1.000000 Total energy: -199.064175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.064175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.064175 (E_RNA) where: Base-Base interactions energy: -123.874 where: short stacking energy: -53.191 Base-Backbone interact. energy: -0.001 local terms energy: -75.189076 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -142.566911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.566911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.566911 (E_RNA) where: Base-Base interactions energy: -82.466 where: short stacking energy: -42.542 Base-Backbone interact. energy: -0.537 local terms energy: -59.564306 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -149.055629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.055629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.055629 (E_RNA) where: Base-Base interactions energy: -90.748 where: short stacking energy: -47.463 Base-Backbone interact. energy: -0.372 local terms energy: -57.935872 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -101.867454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.867454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.867454 (E_RNA) where: Base-Base interactions energy: -42.827 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.021 local terms energy: -59.019424 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -104.947470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.947470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.947470 (E_RNA) where: Base-Base interactions energy: -41.387 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.259 local terms energy: -63.301168 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -6.970 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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -92.379626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.379626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.379626 (E_RNA) where: Base-Base interactions energy: -39.171 where: short stacking energy: -21.471 Base-Backbone interact. energy: -0.657 local terms energy: -52.552031 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: 0.114 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: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -83.767591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.767591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.767591 (E_RNA) where: Base-Base interactions energy: -29.536 where: short stacking energy: -26.297 Base-Backbone interact. energy: -0.022 local terms energy: -54.210263 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -82.720905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.720905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.720905 (E_RNA) where: Base-Base interactions energy: -30.437 where: short stacking energy: -30.437 Base-Backbone interact. energy: -0.056 local terms energy: -52.227654 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -7.133 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -216.417840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.417840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.417840 (E_RNA) where: Base-Base interactions energy: -137.555 where: short stacking energy: -70.790 Base-Backbone interact. energy: 0.032 local terms energy: -78.894817 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -210.338136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.338136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.338136 (E_RNA) where: Base-Base interactions energy: -138.966 where: short stacking energy: -64.509 Base-Backbone interact. energy: -0.135 local terms energy: -71.237180 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -18.362 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -197.052817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.052817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.052817 (E_RNA) where: Base-Base interactions energy: -127.825 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.008 local terms energy: -69.220174 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -146.197614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.197614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.197614 (E_RNA) where: Base-Base interactions energy: -81.458 where: short stacking energy: -54.995 Base-Backbone interact. energy: -0.008 local terms energy: -64.731979 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -17.025 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -115.754065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.754065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.754065 (E_RNA) where: Base-Base interactions energy: -50.769 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.177 local terms energy: -64.808366 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -9.709 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -94.472164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.472164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.472164 (E_RNA) where: Base-Base interactions energy: -42.013 where: short stacking energy: -42.013 Base-Backbone interact. energy: -0.727 local terms energy: -51.732099 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -10.298 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -96.866826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.866826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.866826 (E_RNA) where: Base-Base interactions energy: -35.989 where: short stacking energy: -35.989 Base-Backbone interact. energy: -0.114 local terms energy: -60.763235 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -86.722480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.722480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.722480 (E_RNA) where: Base-Base interactions energy: -31.672 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.466 local terms energy: -54.584656 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -86.975027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.975027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.975027 (E_RNA) where: Base-Base interactions energy: -32.544 where: short stacking energy: -27.597 Base-Backbone interact. energy: -0.007 local terms energy: -54.424272 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -3.119 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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -75.645528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.645528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.645528 (E_RNA) where: Base-Base interactions energy: -22.357 where: short stacking energy: -22.357 Base-Backbone interact. energy: -0.165 local terms energy: -53.123462 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -213.849800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.849800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.849800 (E_RNA) where: Base-Base interactions energy: -134.220 where: short stacking energy: -65.082 Base-Backbone interact. energy: -0.012 local terms energy: -79.617794 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -204.228283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.228283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.228283 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -67.417 Base-Backbone interact. energy: -0.030 local terms energy: -70.744596 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -202.518248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.518248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.518248 (E_RNA) where: Base-Base interactions energy: -131.851 where: short stacking energy: -61.320 Base-Backbone interact. energy: -1.076 local terms energy: -69.591208 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -148.815116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.815116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.815116 (E_RNA) where: Base-Base interactions energy: -93.103 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.549 local terms energy: -55.162809 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -2.825 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -103.592647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.592647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.592647 (E_RNA) where: Base-Base interactions energy: -44.058 where: short stacking energy: -31.057 Base-Backbone interact. energy: 0.576 local terms energy: -60.110423 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -110.431646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.431646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.431646 (E_RNA) where: Base-Base interactions energy: -59.169 where: short stacking energy: -23.125 Base-Backbone interact. energy: -0.988 local terms energy: -50.275370 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -93.011287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.011287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.011287 (E_RNA) where: Base-Base interactions energy: -37.930 where: short stacking energy: -26.655 Base-Backbone interact. energy: 0.153 local terms energy: -55.234947 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -78.312794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.312794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.312794 (E_RNA) where: Base-Base interactions energy: -24.772 where: short stacking energy: -23.189 Base-Backbone interact. energy: -1.518 local terms energy: -52.023038 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -0.409 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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -81.877404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.877404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.877404 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -24.233 Base-Backbone interact. energy: 3.143 local terms energy: -44.761616 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -10.550 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: 1.773 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: 27 Temperature: 1.350000 Total energy: -120.992028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.992028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.992028 (E_RNA) where: Base-Base interactions energy: -61.951 where: short stacking energy: -32.811 Base-Backbone interact. energy: -0.742 local terms energy: -58.299225 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -205.910062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.910062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.910062 (E_RNA) where: Base-Base interactions energy: -132.857 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.041 local terms energy: -73.011586 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -16.459 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: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -195.487622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.487622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.487622 (E_RNA) where: Base-Base interactions energy: -123.089 where: short stacking energy: -58.584 Base-Backbone interact. energy: -0.003 local terms energy: -72.395466 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -17.195 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -165.519299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.519299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.519299 (E_RNA) where: Base-Base interactions energy: -101.702 where: short stacking energy: -49.396 Base-Backbone interact. energy: -0.346 local terms energy: -63.470906 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -178.463063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.463063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.463063 (E_RNA) where: Base-Base interactions energy: -113.641 where: short stacking energy: -46.528 Base-Backbone interact. energy: -0.225 local terms energy: -64.597275 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -124.683022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.683022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.683022 (E_RNA) where: Base-Base interactions energy: -68.086 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.024 local terms energy: -56.572976 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -131.558092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.558092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.558092 (E_RNA) where: Base-Base interactions energy: -81.780 where: short stacking energy: -39.067 Base-Backbone interact. energy: -0.389 local terms energy: -49.389750 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -3.891 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -97.348013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.348013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.348013 (E_RNA) where: Base-Base interactions energy: -46.006 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.035 local terms energy: -51.306463 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -83.653742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.653742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.653742 (E_RNA) where: Base-Base interactions energy: -28.991 where: short stacking energy: -28.991 Base-Backbone interact. energy: -0.048 local terms energy: -54.614610 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -85.946313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.946313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.946313 (E_RNA) where: Base-Base interactions energy: -31.222 where: short stacking energy: -31.188 Base-Backbone interact. energy: -0.187 local terms energy: -54.536779 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -10.043 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -5.216 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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -81.957030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.957030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.957030 (E_RNA) where: Base-Base interactions energy: -30.857 where: short stacking energy: -25.063 Base-Backbone interact. energy: -0.570 local terms energy: -50.529913 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -6.041 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -222.023090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.023090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.023090 (E_RNA) where: Base-Base interactions energy: -138.468 where: short stacking energy: -70.476 Base-Backbone interact. energy: -0.078 local terms energy: -83.476512 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -202.472622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.472622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.472622 (E_RNA) where: Base-Base interactions energy: -126.905 where: short stacking energy: -67.894 Base-Backbone interact. energy: -0.005 local terms energy: -75.562517 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -163.318327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.318327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.318327 (E_RNA) where: Base-Base interactions energy: -98.269 where: short stacking energy: -54.896 Base-Backbone interact. energy: -0.095 local terms energy: -64.954050 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -179.523847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.523847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.523847 (E_RNA) where: Base-Base interactions energy: -112.509 where: short stacking energy: -52.236 Base-Backbone interact. energy: -0.883 local terms energy: -66.132406 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -10.060 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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -103.784023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.784023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.784023 (E_RNA) where: Base-Base interactions energy: -43.301 where: short stacking energy: -43.301 Base-Backbone interact. energy: -0.097 local terms energy: -60.385233 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -105.587218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.587218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.587218 (E_RNA) where: Base-Base interactions energy: -52.394 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.019 local terms energy: -53.174566 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -86.509569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.509569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.509569 (E_RNA) where: Base-Base interactions energy: -34.855 where: short stacking energy: -33.748 Base-Backbone interact. energy: -0.046 local terms energy: -51.608810 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -5.921 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -92.701183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.701183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.701183 (E_RNA) where: Base-Base interactions energy: -45.956 where: short stacking energy: -38.937 Base-Backbone interact. energy: 0.852 local terms energy: -47.596431 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -10.745 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -84.174634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.174634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.174634 (E_RNA) where: Base-Base interactions energy: -33.449 where: short stacking energy: -33.449 Base-Backbone interact. energy: -0.181 local terms energy: -50.544537 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -81.633944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.633944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.633944 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -29.233 Base-Backbone interact. energy: 0.450 local terms energy: -37.446673 where: bonds (distance) C4'-P energy: -7.621 bonds (distance) P-C4' energy: -9.981 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -218.423638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.423638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.423638 (E_RNA) where: Base-Base interactions energy: -140.686 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.001 local terms energy: -77.736956 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -199.291494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.291494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.291494 (E_RNA) where: Base-Base interactions energy: -126.211 where: short stacking energy: -56.003 Base-Backbone interact. energy: -0.121 local terms energy: -72.958751 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -180.054311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.054311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.054311 (E_RNA) where: Base-Base interactions energy: -118.285 where: short stacking energy: -53.956 Base-Backbone interact. energy: -0.660 local terms energy: -61.108872 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -164.317670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.317670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.317670 (E_RNA) where: Base-Base interactions energy: -103.986 where: short stacking energy: -44.058 Base-Backbone interact. energy: -0.118 local terms energy: -60.213637 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -97.073939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.073939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.073939 (E_RNA) where: Base-Base interactions energy: -39.448 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.904 local terms energy: -56.721924 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -113.229865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.229865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.229865 (E_RNA) where: Base-Base interactions energy: -58.453 where: short stacking energy: -34.213 Base-Backbone interact. energy: -0.092 local terms energy: -54.684966 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -92.240500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.240500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.240500 (E_RNA) where: Base-Base interactions energy: -40.607 where: short stacking energy: -34.355 Base-Backbone interact. energy: -0.084 local terms energy: -51.549583 where: bonds (distance) C4'-P energy: -8.171 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -90.675914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.675914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.675914 (E_RNA) where: Base-Base interactions energy: -32.002 where: short stacking energy: -21.343 Base-Backbone interact. energy: -0.559 local terms energy: -58.115239 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -78.971034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.971034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.971034 (E_RNA) where: Base-Base interactions energy: -32.358 where: short stacking energy: -30.284 Base-Backbone interact. energy: -0.645 local terms energy: -45.967468 where: bonds (distance) C4'-P energy: -6.920 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -1.543 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -71.650407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.650407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.650407 (E_RNA) where: Base-Base interactions energy: -21.602 where: short stacking energy: -21.602 Base-Backbone interact. energy: 0.413 local terms energy: -50.461154 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -222.668245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.668245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.668245 (E_RNA) where: Base-Base interactions energy: -134.986 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.001 local terms energy: -87.681428 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -206.407686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.407686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.407686 (E_RNA) where: Base-Base interactions energy: -131.532 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.055 local terms energy: -74.820079 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -20.792 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -195.447244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.447244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.447244 (E_RNA) where: Base-Base interactions energy: -137.520 where: short stacking energy: -64.677 Base-Backbone interact. energy: -0.138 local terms energy: -57.789843 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -14.193 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -152.204651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.204651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.204651 (E_RNA) where: Base-Base interactions energy: -91.034 where: short stacking energy: -45.457 Base-Backbone interact. energy: -1.442 local terms energy: -59.728584 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -126.363092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.363092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.363092 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -45.608 Base-Backbone interact. energy: -0.472 local terms energy: -59.696358 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -10.417 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -93.374756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.374756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.374756 (E_RNA) where: Base-Base interactions energy: -38.626 where: short stacking energy: -38.626 Base-Backbone interact. energy: -0.068 local terms energy: -54.681416 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -100.264608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.264608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.264608 (E_RNA) where: Base-Base interactions energy: -52.801 where: short stacking energy: -22.037 Base-Backbone interact. energy: -1.220 local terms energy: -46.244062 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: 0.919 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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -93.683397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.683397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.683397 (E_RNA) where: Base-Base interactions energy: -42.516 where: short stacking energy: -22.120 Base-Backbone interact. energy: -0.208 local terms energy: -50.959391 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -84.375118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.375118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.375118 (E_RNA) where: Base-Base interactions energy: -38.529 where: short stacking energy: -32.265 Base-Backbone interact. energy: 0.483 local terms energy: -46.328809 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -1.514 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -82.226109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.226109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.226109 (E_RNA) where: Base-Base interactions energy: -33.660 where: short stacking energy: -25.726 Base-Backbone interact. energy: 0.595 local terms energy: -49.160535 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -220.850586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.850586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.850586 (E_RNA) where: Base-Base interactions energy: -139.788 where: short stacking energy: -69.806 Base-Backbone interact. energy: -0.010 local terms energy: -81.051802 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -219.403746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.403746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.403746 (E_RNA) where: Base-Base interactions energy: -136.797 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.007 local terms energy: -82.599777 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -191.609163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.609163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.609163 (E_RNA) where: Base-Base interactions energy: -127.985 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.129 local terms energy: -63.495685 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -130.703053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.703053 (E_RNA) where: Base-Base interactions energy: -77.168 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.388 local terms energy: -53.146900 where: bonds (distance) C4'-P energy: -9.251 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -95.542269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.542269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.542269 (E_RNA) where: Base-Base interactions energy: -35.458 where: short stacking energy: -35.458 Base-Backbone interact. energy: -0.014 local terms energy: -60.069846 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -6.640 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: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -123.773092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.773092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.773092 (E_RNA) where: Base-Base interactions energy: -68.529 where: short stacking energy: -39.647 Base-Backbone interact. energy: -1.445 local terms energy: -53.798658 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -7.299 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: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -97.222283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.222283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.222283 (E_RNA) where: Base-Base interactions energy: -51.149 where: short stacking energy: -33.910 Base-Backbone interact. energy: 1.847 local terms energy: -47.920274 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -2.505 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -90.546204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.546204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.546204 (E_RNA) where: Base-Base interactions energy: -36.700 where: short stacking energy: -36.700 Base-Backbone interact. energy: 0.205 local terms energy: -54.051985 where: bonds (distance) C4'-P energy: -8.490 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -92.001502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.001502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.001502 (E_RNA) where: Base-Base interactions energy: -37.813 where: short stacking energy: -37.813 Base-Backbone interact. energy: 0.176 local terms energy: -54.363859 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -6.754 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: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -74.411238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.411238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.411238 (E_RNA) where: Base-Base interactions energy: -29.195 where: short stacking energy: -19.757 Base-Backbone interact. energy: -0.167 local terms energy: -45.049097 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -3.287 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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -212.667888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.667888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.667888 (E_RNA) where: Base-Base interactions energy: -133.689 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.016 local terms energy: -78.962803 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -20.639 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -190.120622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.120622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.120622 (E_RNA) where: Base-Base interactions energy: -122.797 where: short stacking energy: -61.863 Base-Backbone interact. energy: -0.053 local terms energy: -67.271102 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -17.141 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: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -201.682256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.682256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.682256 (E_RNA) where: Base-Base interactions energy: -132.370 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.001 local terms energy: -69.311214 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -22.166 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -110.289790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.289790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.289790 (E_RNA) where: Base-Base interactions energy: -52.846 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.212 local terms energy: -57.231237 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -5.665 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -114.810395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.810395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.810395 (E_RNA) where: Base-Base interactions energy: -62.014 where: short stacking energy: -35.559 Base-Backbone interact. energy: -0.108 local terms energy: -52.687818 where: bonds (distance) C4'-P energy: -8.460 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -5.554 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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -101.176379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.176379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.176379 (E_RNA) where: Base-Base interactions energy: -46.417 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.224 local terms energy: -54.535768 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -7.351 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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -111.902797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.902797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.902797 (E_RNA) where: Base-Base interactions energy: -60.714 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.231 local terms energy: -50.957637 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -84.674170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.674170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.674170 (E_RNA) where: Base-Base interactions energy: -36.532 where: short stacking energy: -36.532 Base-Backbone interact. energy: 0.063 local terms energy: -48.205013 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -10.699 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -83.019455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.019455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.019455 (E_RNA) where: Base-Base interactions energy: -33.016 where: short stacking energy: -33.516 Base-Backbone interact. energy: -0.398 local terms energy: -49.605226 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -9.930 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -74.661940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.661940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.661940 (E_RNA) where: Base-Base interactions energy: -23.375 where: short stacking energy: -23.375 Base-Backbone interact. energy: -0.148 local terms energy: -51.139244 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -211.633684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.633684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.633684 (E_RNA) where: Base-Base interactions energy: -139.337 where: short stacking energy: -68.864 Base-Backbone interact. energy: -0.003 local terms energy: -72.292850 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -190.646237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.646237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.646237 (E_RNA) where: Base-Base interactions energy: -121.075 where: short stacking energy: -53.408 Base-Backbone interact. energy: -0.173 local terms energy: -69.397897 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -207.711862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.711862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711862 (E_RNA) where: Base-Base interactions energy: -134.391 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.911 local terms energy: -72.409220 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -110.835581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.835581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.835581 (E_RNA) where: Base-Base interactions energy: -47.969 where: short stacking energy: -47.969 Base-Backbone interact. energy: 0.137 local terms energy: -63.004021 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -4.074 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -139.237404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.237404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.237404 (E_RNA) where: Base-Base interactions energy: -79.105 where: short stacking energy: -49.107 Base-Backbone interact. energy: -0.227 local terms energy: -59.905279 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -102.395664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.395664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.395664 (E_RNA) where: Base-Base interactions energy: -38.236 where: short stacking energy: -38.236 Base-Backbone interact. energy: 0.232 local terms energy: -64.391730 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -10.006 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -93.792048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.792048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.792048 (E_RNA) where: Base-Base interactions energy: -36.589 where: short stacking energy: -36.589 Base-Backbone interact. energy: -0.095 local terms energy: -57.108568 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -8.999 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -100.883124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.883124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.883124 (E_RNA) where: Base-Base interactions energy: -48.631 where: short stacking energy: -45.224 Base-Backbone interact. energy: -0.098 local terms energy: -52.153697 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -83.569009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.569009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.569009 (E_RNA) where: Base-Base interactions energy: -26.282 where: short stacking energy: -26.282 Base-Backbone interact. energy: -0.061 local terms energy: -57.226105 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -88.797539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.797539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.797539 (E_RNA) where: Base-Base interactions energy: -34.504 where: short stacking energy: -34.402 Base-Backbone interact. energy: -0.001 local terms energy: -54.292032 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -206.395823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.395823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.395823 (E_RNA) where: Base-Base interactions energy: -129.312 where: short stacking energy: -64.343 Base-Backbone interact. energy: -0.055 local terms energy: -77.029154 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -19.440 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: 35 Temperature: 0.950000 Total energy: -213.970811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.970811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.970811 (E_RNA) where: Base-Base interactions energy: -134.479 where: short stacking energy: -61.676 Base-Backbone interact. energy: -0.056 local terms energy: -79.436421 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -185.671823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.671823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.671823 (E_RNA) where: Base-Base interactions energy: -123.898 where: short stacking energy: -49.971 Base-Backbone interact. energy: -0.482 local terms energy: -61.292348 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -143.106220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.106220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.106220 (E_RNA) where: Base-Base interactions energy: -82.628 where: short stacking energy: -44.467 Base-Backbone interact. energy: -0.456 local terms energy: -60.022117 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -97.198725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.198725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.198725 (E_RNA) where: Base-Base interactions energy: -50.398 where: short stacking energy: -48.963 Base-Backbone interact. energy: -0.229 local terms energy: -46.571131 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -96.054239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.054239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.054239 (E_RNA) where: Base-Base interactions energy: -36.345 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.098 local terms energy: -59.610762 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -88.577488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.577488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.577488 (E_RNA) where: Base-Base interactions energy: -41.336 where: short stacking energy: -31.292 Base-Backbone interact. energy: -0.097 local terms energy: -47.144090 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -2.529 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: 35 Temperature: 1.250000 Total energy: -83.240722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.240722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.240722 (E_RNA) where: Base-Base interactions energy: -27.844 where: short stacking energy: -26.567 Base-Backbone interact. energy: -0.088 local terms energy: -55.309417 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -83.497946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.497946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.497946 (E_RNA) where: Base-Base interactions energy: -34.334 where: short stacking energy: -34.334 Base-Backbone interact. energy: 0.152 local terms energy: -49.316216 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -6.441 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -4.992 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -75.905493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.905493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.905493 (E_RNA) where: Base-Base interactions energy: -28.940 where: short stacking energy: -28.940 Base-Backbone interact. energy: 0.214 local terms energy: -47.180296 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -9.684 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -10.644 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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -214.965887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.965887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.965887 (E_RNA) where: Base-Base interactions energy: -140.296 where: short stacking energy: -65.510 Base-Backbone interact. energy: -0.022 local terms energy: -74.648164 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -196.214749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.214749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.214749 (E_RNA) where: Base-Base interactions energy: -134.916 where: short stacking energy: -50.762 Base-Backbone interact. energy: -0.217 local terms energy: -61.081385 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -173.471211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.471211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.471211 (E_RNA) where: Base-Base interactions energy: -117.547 where: short stacking energy: -57.571 Base-Backbone interact. energy: -0.206 local terms energy: -55.718074 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -1.974 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -138.341388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.341388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.341388 (E_RNA) where: Base-Base interactions energy: -75.868 where: short stacking energy: -48.353 Base-Backbone interact. energy: -1.106 local terms energy: -61.367276 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -100.002597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.002597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.002597 (E_RNA) where: Base-Base interactions energy: -38.379 where: short stacking energy: -38.379 Base-Backbone interact. energy: -0.184 local terms energy: -61.439047 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -97.970012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.970012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.970012 (E_RNA) where: Base-Base interactions energy: -41.023 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.507 local terms energy: -56.439555 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -101.554773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.554773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.554773 (E_RNA) where: Base-Base interactions energy: -48.279 where: short stacking energy: -42.504 Base-Backbone interact. energy: -0.120 local terms energy: -53.156056 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -9.800 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -87.100426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.100426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.100426 (E_RNA) where: Base-Base interactions energy: -39.600 where: short stacking energy: -25.672 Base-Backbone interact. energy: -1.625 local terms energy: -45.875014 where: bonds (distance) C4'-P energy: -4.445 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -81.322406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.322406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.322406 (E_RNA) where: Base-Base interactions energy: -24.459 where: short stacking energy: -24.459 Base-Backbone interact. energy: -0.251 local terms energy: -56.612742 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -71.426009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.426009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.426009 (E_RNA) where: Base-Base interactions energy: -25.287 where: short stacking energy: -13.730 Base-Backbone interact. energy: 1.557 local terms energy: -47.695523 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -10.140 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: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -215.877983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.877983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.877983 (E_RNA) where: Base-Base interactions energy: -136.855 where: short stacking energy: -69.928 Base-Backbone interact. energy: -0.383 local terms energy: -78.640716 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -212.971634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.971634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.971634 (E_RNA) where: Base-Base interactions energy: -132.717 where: short stacking energy: -66.256 Base-Backbone interact. energy: -0.036 local terms energy: -80.218265 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -20.990 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: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -167.555575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.555575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.555575 (E_RNA) where: Base-Base interactions energy: -101.580 where: short stacking energy: -44.545 Base-Backbone interact. energy: -0.170 local terms energy: -65.805820 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -135.013210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.013210 (E_RNA) where: Base-Base interactions energy: -78.192 where: short stacking energy: -38.146 Base-Backbone interact. energy: -0.477 local terms energy: -56.344095 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -11.941 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -117.149729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.149729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.149729 (E_RNA) where: Base-Base interactions energy: -58.167 where: short stacking energy: -38.839 Base-Backbone interact. energy: -0.363 local terms energy: -58.620242 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -6.156 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -87.404385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.404385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.404385 (E_RNA) where: Base-Base interactions energy: -31.840 where: short stacking energy: -31.840 Base-Backbone interact. energy: -0.087 local terms energy: -55.477950 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -98.621136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.621136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.621136 (E_RNA) where: Base-Base interactions energy: -41.434 where: short stacking energy: -40.651 Base-Backbone interact. energy: -0.101 local terms energy: -57.086647 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -9.676 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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -94.534164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.534164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.534164 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -37.044 Base-Backbone interact. energy: -0.118 local terms energy: -57.107949 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -10.677 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -74.332879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.332879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.332879 (E_RNA) where: Base-Base interactions energy: -22.894 where: short stacking energy: -22.894 Base-Backbone interact. energy: -0.177 local terms energy: -51.261800 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -85.708996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.708996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.708996 (E_RNA) where: Base-Base interactions energy: -33.465 where: short stacking energy: -29.006 Base-Backbone interact. energy: 2.574 local terms energy: -54.818056 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -219.984113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.984113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.984113 (E_RNA) where: Base-Base interactions energy: -142.070 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.460 local terms energy: -77.453866 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -209.168052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.168052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.168052 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.061 local terms energy: -77.168466 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -19.597 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: 38 Temperature: 1.000000 Total energy: -169.595201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.595201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.595201 (E_RNA) where: Base-Base interactions energy: -101.872 where: short stacking energy: -46.297 Base-Backbone interact. energy: -0.030 local terms energy: -67.692988 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -11.962 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: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -152.460734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.460734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.460734 (E_RNA) where: Base-Base interactions energy: -86.803 where: short stacking energy: -47.771 Base-Backbone interact. energy: -0.123 local terms energy: -65.534708 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -118.567887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.567887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.567887 (E_RNA) where: Base-Base interactions energy: -58.089 where: short stacking energy: -42.799 Base-Backbone interact. energy: -0.187 local terms energy: -60.291172 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -96.831672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.831672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.831672 (E_RNA) where: Base-Base interactions energy: -42.019 where: short stacking energy: -42.019 Base-Backbone interact. energy: -0.117 local terms energy: -54.696119 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -7.889 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -89.410473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.410473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.410473 (E_RNA) where: Base-Base interactions energy: -26.782 where: short stacking energy: -23.448 Base-Backbone interact. energy: -0.222 local terms energy: -62.405795 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -91.220446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.220446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.220446 (E_RNA) where: Base-Base interactions energy: -35.116 where: short stacking energy: -30.834 Base-Backbone interact. energy: -0.145 local terms energy: -55.959202 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -77.384241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.384241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.384241 (E_RNA) where: Base-Base interactions energy: -24.838 where: short stacking energy: -20.278 Base-Backbone interact. energy: -0.308 local terms energy: -52.238375 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -78.440882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.440882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.440882 (E_RNA) where: Base-Base interactions energy: -36.697 where: short stacking energy: -20.934 Base-Backbone interact. energy: -0.286 local terms energy: -41.458122 where: bonds (distance) C4'-P energy: -5.424 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -4.129 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -215.547690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.547690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.547690 (E_RNA) where: Base-Base interactions energy: -140.607 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.005 local terms energy: -74.936044 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -16.351 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -207.290687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.290687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.290687 (E_RNA) where: Base-Base interactions energy: -138.693 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.005 local terms energy: -68.593150 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -17.578 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -178.207965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.207965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.207965 (E_RNA) where: Base-Base interactions energy: -108.846 where: short stacking energy: -52.633 Base-Backbone interact. energy: -0.229 local terms energy: -69.132650 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -171.890208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.890208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.890208 (E_RNA) where: Base-Base interactions energy: -105.286 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.044 local terms energy: -66.559875 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -13.937 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -134.939057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.939057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.939057 (E_RNA) where: Base-Base interactions energy: -73.501 where: short stacking energy: -42.860 Base-Backbone interact. energy: -1.747 local terms energy: -59.691107 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -93.061426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.061426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.061426 (E_RNA) where: Base-Base interactions energy: -46.727 where: short stacking energy: -36.952 Base-Backbone interact. energy: -1.165 local terms energy: -45.169196 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -106.414877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.414877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.414877 (E_RNA) where: Base-Base interactions energy: -48.121 where: short stacking energy: -47.159 Base-Backbone interact. energy: -0.094 local terms energy: -58.200527 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -8.807 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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -121.398228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.398228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.398228 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.463 local terms energy: -54.358200 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -1.500 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -89.787897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.787897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.787897 (E_RNA) where: Base-Base interactions energy: -27.659 where: short stacking energy: -27.659 Base-Backbone interact. energy: -0.016 local terms energy: -62.112248 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -5.845 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: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -84.311949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.311949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.311949 (E_RNA) where: Base-Base interactions energy: -38.950 where: short stacking energy: -35.279 Base-Backbone interact. energy: -0.129 local terms energy: -45.232137 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -218.790773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.790773 (E_RNA) where: Base-Base interactions energy: -146.118 where: short stacking energy: -67.066 Base-Backbone interact. energy: -0.875 local terms energy: -71.797074 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -17.544 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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -202.816715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.816715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.816715 (E_RNA) where: Base-Base interactions energy: -124.498 where: short stacking energy: -60.003 Base-Backbone interact. energy: -0.035 local terms energy: -78.283771 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -162.758142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.758142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.758142 (E_RNA) where: Base-Base interactions energy: -103.097 where: short stacking energy: -46.446 Base-Backbone interact. energy: 0.124 local terms energy: -59.785236 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -168.594862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.594862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.594862 (E_RNA) where: Base-Base interactions energy: -98.469 where: short stacking energy: -48.049 Base-Backbone interact. energy: -0.087 local terms energy: -70.039189 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -129.671926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.671926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.671926 (E_RNA) where: Base-Base interactions energy: -63.701 where: short stacking energy: -42.172 Base-Backbone interact. energy: -1.296 local terms energy: -64.674613 where: bonds (distance) C4'-P energy: -8.419 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -13.620 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -114.863082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.863082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.863082 (E_RNA) where: Base-Base interactions energy: -59.751 where: short stacking energy: -48.285 Base-Backbone interact. energy: -0.624 local terms energy: -54.488210 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -127.463982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.463982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.463982 (E_RNA) where: Base-Base interactions energy: -66.602 where: short stacking energy: -36.036 Base-Backbone interact. energy: -0.189 local terms energy: -60.673032 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -84.145176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.145176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.145176 (E_RNA) where: Base-Base interactions energy: -34.829 where: short stacking energy: -34.829 Base-Backbone interact. energy: -0.214 local terms energy: -49.102354 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -82.363070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.363070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.363070 (E_RNA) where: Base-Base interactions energy: -22.363 where: short stacking energy: -22.363 Base-Backbone interact. energy: 0.217 local terms energy: -60.216564 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -80.864026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.864026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.864026 (E_RNA) where: Base-Base interactions energy: -35.448 where: short stacking energy: -35.448 Base-Backbone interact. energy: 0.489 local terms energy: -45.904428 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -211.353561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.353561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.353561 (E_RNA) where: Base-Base interactions energy: -132.622 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.642 local terms energy: -78.089856 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -201.042464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.042464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.042464 (E_RNA) where: Base-Base interactions energy: -126.388 where: short stacking energy: -49.970 Base-Backbone interact. energy: -0.148 local terms energy: -74.506147 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -15.499 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: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -168.780571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.780571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.780571 (E_RNA) where: Base-Base interactions energy: -98.386 where: short stacking energy: -59.522 Base-Backbone interact. energy: -0.029 local terms energy: -70.365175 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -12.845 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -173.162333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.162333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.162333 (E_RNA) where: Base-Base interactions energy: -105.370 where: short stacking energy: -54.915 Base-Backbone interact. energy: -0.008 local terms energy: -67.785184 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -12.714 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -112.346790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.346790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.346790 (E_RNA) where: Base-Base interactions energy: -58.707 where: short stacking energy: -45.060 Base-Backbone interact. energy: -0.545 local terms energy: -53.094836 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -7.703 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -100.632537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.632537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.632537 (E_RNA) where: Base-Base interactions energy: -46.140 where: short stacking energy: -43.223 Base-Backbone interact. energy: -0.015 local terms energy: -54.477334 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -90.212709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.212709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.212709 (E_RNA) where: Base-Base interactions energy: -39.916 where: short stacking energy: -22.421 Base-Backbone interact. energy: -1.123 local terms energy: -49.174054 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -4.621 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -3.392 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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -100.527097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.527097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.527097 (E_RNA) where: Base-Base interactions energy: -51.260 where: short stacking energy: -40.377 Base-Backbone interact. energy: 2.228 local terms energy: -51.494791 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -76.028063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.028063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.028063 (E_RNA) where: Base-Base interactions energy: -22.450 where: short stacking energy: -17.898 Base-Backbone interact. energy: -0.174 local terms energy: -53.403985 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -74.384405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.384405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.384405 (E_RNA) where: Base-Base interactions energy: -18.615 where: short stacking energy: -18.720 Base-Backbone interact. energy: -0.037 local terms energy: -55.732475 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -10.421 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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -222.114539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.114539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.114539 (E_RNA) where: Base-Base interactions energy: -138.700 where: short stacking energy: -69.740 Base-Backbone interact. energy: -0.006 local terms energy: -83.409517 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -22.629 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -206.216836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.216836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.216836 (E_RNA) where: Base-Base interactions energy: -127.189 where: short stacking energy: -61.141 Base-Backbone interact. energy: -0.744 local terms energy: -78.282874 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -17.494 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -192.072618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.072618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.072618 (E_RNA) where: Base-Base interactions energy: -129.193 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.213 local terms energy: -62.665714 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -12.863 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -168.209179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.209179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.209179 (E_RNA) where: Base-Base interactions energy: -100.045 where: short stacking energy: -60.122 Base-Backbone interact. energy: -0.218 local terms energy: -67.945352 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -145.576775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.576775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.576775 (E_RNA) where: Base-Base interactions energy: -87.782 where: short stacking energy: -47.692 Base-Backbone interact. energy: -0.159 local terms energy: -57.635492 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -94.906540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906540 (E_RNA) where: Base-Base interactions energy: -36.020 where: short stacking energy: -36.020 Base-Backbone interact. energy: -0.132 local terms energy: -58.754509 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -98.538075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.538075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.538075 (E_RNA) where: Base-Base interactions energy: -39.293 where: short stacking energy: -34.483 Base-Backbone interact. energy: -0.470 local terms energy: -58.774719 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -102.764078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.764078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.764078 (E_RNA) where: Base-Base interactions energy: -42.388 where: short stacking energy: -40.048 Base-Backbone interact. energy: -0.031 local terms energy: -60.344897 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -11.915 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: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -78.382051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.382051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.382051 (E_RNA) where: Base-Base interactions energy: -27.304 where: short stacking energy: -21.677 Base-Backbone interact. energy: -0.056 local terms energy: -51.021660 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -75.119015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.119015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.119015 (E_RNA) where: Base-Base interactions energy: -28.368 where: short stacking energy: -24.358 Base-Backbone interact. energy: -0.146 local terms energy: -46.605612 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -207.456251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.456251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.456251 (E_RNA) where: Base-Base interactions energy: -131.104 where: short stacking energy: -63.206 Base-Backbone interact. energy: 0.546 local terms energy: -76.898669 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -18.160 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -183.517022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.517022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.517022 (E_RNA) where: Base-Base interactions energy: -123.900 where: short stacking energy: -56.783 Base-Backbone interact. energy: -0.021 local terms energy: -59.596782 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -201.898628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.898628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.898628 (E_RNA) where: Base-Base interactions energy: -130.038 where: short stacking energy: -60.474 Base-Backbone interact. energy: -0.142 local terms energy: -71.718374 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -19.818 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: 43 Temperature: 1.050000 Total energy: -160.952836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.952836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.952836 (E_RNA) where: Base-Base interactions energy: -95.386 where: short stacking energy: -55.959 Base-Backbone interact. energy: -0.355 local terms energy: -65.211891 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -156.748933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.748933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.748933 (E_RNA) where: Base-Base interactions energy: -93.020 where: short stacking energy: -47.686 Base-Backbone interact. energy: -1.101 local terms energy: -62.628106 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -100.194177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.194177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.194177 (E_RNA) where: Base-Base interactions energy: -48.947 where: short stacking energy: -30.511 Base-Backbone interact. energy: -1.488 local terms energy: -49.759183 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -84.826744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.826744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.826744 (E_RNA) where: Base-Base interactions energy: -30.731 where: short stacking energy: -26.557 Base-Backbone interact. energy: -0.625 local terms energy: -53.470121 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -80.274356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.274356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.274356 (E_RNA) where: Base-Base interactions energy: -30.962 where: short stacking energy: -28.793 Base-Backbone interact. energy: -0.231 local terms energy: -49.081692 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -79.746165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.746165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.746165 (E_RNA) where: Base-Base interactions energy: -30.639 where: short stacking energy: -30.443 Base-Backbone interact. energy: -0.106 local terms energy: -49.001317 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -79.065077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.065077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.065077 (E_RNA) where: Base-Base interactions energy: -30.731 where: short stacking energy: -29.164 Base-Backbone interact. energy: 0.996 local terms energy: -49.330230 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -200.769460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.769460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.769460 (E_RNA) where: Base-Base interactions energy: -129.276 where: short stacking energy: -63.221 Base-Backbone interact. energy: 0.545 local terms energy: -72.038552 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -15.298 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -208.163782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.163782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.163782 (E_RNA) where: Base-Base interactions energy: -130.455 where: short stacking energy: -52.941 Base-Backbone interact. energy: -0.100 local terms energy: -77.608872 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -198.398138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.398138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.398138 (E_RNA) where: Base-Base interactions energy: -128.804 where: short stacking energy: -54.917 Base-Backbone interact. energy: -0.168 local terms energy: -69.426112 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -170.844331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.844331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.844331 (E_RNA) where: Base-Base interactions energy: -94.001 where: short stacking energy: -56.563 Base-Backbone interact. energy: -0.103 local terms energy: -76.740832 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -99.970459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.970459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.970459 (E_RNA) where: Base-Base interactions energy: -45.282 where: short stacking energy: -33.431 Base-Backbone interact. energy: -0.107 local terms energy: -54.581127 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -0.479 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -153.773188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.773188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.773188 (E_RNA) where: Base-Base interactions energy: -95.176 where: short stacking energy: -47.626 Base-Backbone interact. energy: -0.102 local terms energy: -58.495674 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -7.087 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -95.866234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.866234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.866234 (E_RNA) where: Base-Base interactions energy: -44.690 where: short stacking energy: -29.187 Base-Backbone interact. energy: -0.135 local terms energy: -51.041924 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -4.121 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -95.702238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.702238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.702238 (E_RNA) where: Base-Base interactions energy: -38.971 where: short stacking energy: -35.594 Base-Backbone interact. energy: -0.243 local terms energy: -56.488321 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -83.086326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.086326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.086326 (E_RNA) where: Base-Base interactions energy: -36.322 where: short stacking energy: -35.493 Base-Backbone interact. energy: -0.201 local terms energy: -46.563415 where: bonds (distance) C4'-P energy: -8.039 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -72.289466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.289466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.289466 (E_RNA) where: Base-Base interactions energy: -23.401 where: short stacking energy: -16.976 Base-Backbone interact. energy: -0.151 local terms energy: -48.737334 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -0.131 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -206.540979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.540979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.540979 (E_RNA) where: Base-Base interactions energy: -134.866 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.044 local terms energy: -71.630576 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -215.594028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.594028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.594028 (E_RNA) where: Base-Base interactions energy: -134.807 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.008 local terms energy: -80.778937 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -210.132175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.132175 (E_RNA) where: Base-Base interactions energy: -138.806 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.079 local terms energy: -71.247316 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -154.491014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.491014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.491014 (E_RNA) where: Base-Base interactions energy: -91.070 where: short stacking energy: -58.178 Base-Backbone interact. energy: -0.108 local terms energy: -63.313100 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -16.538 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -117.138378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.138378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.138378 (E_RNA) where: Base-Base interactions energy: -67.806 where: short stacking energy: -27.032 Base-Backbone interact. energy: -0.198 local terms energy: -49.134617 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -130.384376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.384376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.384376 (E_RNA) where: Base-Base interactions energy: -65.355 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.092 local terms energy: -64.936965 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -10.306 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -106.395069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.395069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.395069 (E_RNA) where: Base-Base interactions energy: -61.492 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.551 local terms energy: -44.352658 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -2.203 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -85.396691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.396691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.396691 (E_RNA) where: Base-Base interactions energy: -39.138 where: short stacking energy: -26.661 Base-Backbone interact. energy: 2.807 local terms energy: -49.066023 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -77.477722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.477722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.477722 (E_RNA) where: Base-Base interactions energy: -29.733 where: short stacking energy: -20.040 Base-Backbone interact. energy: -0.213 local terms energy: -47.531316 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -76.888545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.888545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.888545 (E_RNA) where: Base-Base interactions energy: -25.780 where: short stacking energy: -25.780 Base-Backbone interact. energy: -0.045 local terms energy: -51.063777 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -6.935 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: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -214.256303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.256303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.256303 (E_RNA) where: Base-Base interactions energy: -132.286 where: short stacking energy: -63.973 Base-Backbone interact. energy: -0.033 local terms energy: -81.937990 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -206.017644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.017644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.017644 (E_RNA) where: Base-Base interactions energy: -131.961 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.835 local terms energy: -73.222052 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -162.421424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.421424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.421424 (E_RNA) where: Base-Base interactions energy: -92.994 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.325 local terms energy: -69.102949 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -199.662832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.662832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.662832 (E_RNA) where: Base-Base interactions energy: -119.511 where: short stacking energy: -59.206 Base-Backbone interact. energy: -0.023 local terms energy: -80.128506 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -14.390 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -114.253476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.253476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.253476 (E_RNA) where: Base-Base interactions energy: -51.630 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.008 local terms energy: -62.615532 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -7.672 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: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -126.793698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.793698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.793698 (E_RNA) where: Base-Base interactions energy: -64.656 where: short stacking energy: -46.889 Base-Backbone interact. energy: -0.129 local terms energy: -62.008450 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -9.686 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -90.913820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.913820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.913820 (E_RNA) where: Base-Base interactions energy: -45.512 where: short stacking energy: -29.425 Base-Backbone interact. energy: 1.997 local terms energy: -47.398925 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -90.236776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.236776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.236776 (E_RNA) where: Base-Base interactions energy: -38.250 where: short stacking energy: -34.537 Base-Backbone interact. energy: -0.190 local terms energy: -51.796797 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: 0.828 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -80.724239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.724239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.724239 (E_RNA) where: Base-Base interactions energy: -29.880 where: short stacking energy: -28.072 Base-Backbone interact. energy: -0.172 local terms energy: -50.672575 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -74.397655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.397655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.397655 (E_RNA) where: Base-Base interactions energy: -26.034 where: short stacking energy: -21.073 Base-Backbone interact. energy: -0.163 local terms energy: -48.201326 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -211.992281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.992281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.992281 (E_RNA) where: Base-Base interactions energy: -130.735 where: short stacking energy: -60.923 Base-Backbone interact. energy: -0.619 local terms energy: -80.638880 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -22.159 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: 47 Temperature: 0.950000 Total energy: -210.261961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.261961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.261961 (E_RNA) where: Base-Base interactions energy: -139.121 where: short stacking energy: -54.918 Base-Backbone interact. energy: -0.860 local terms energy: -70.280484 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -17.879 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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -166.591519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.591519 (E_RNA) where: Base-Base interactions energy: -96.501 where: short stacking energy: -55.138 Base-Backbone interact. energy: 0.306 local terms energy: -70.396664 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -206.425654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.425654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.425654 (E_RNA) where: Base-Base interactions energy: -139.974 where: short stacking energy: -59.475 Base-Backbone interact. energy: 0.100 local terms energy: -66.551557 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -15.429 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: 47 Temperature: 1.100000 Total energy: -142.505772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.505772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.505772 (E_RNA) where: Base-Base interactions energy: -79.671 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.092 local terms energy: -62.742372 where: bonds (distance) C4'-P energy: -9.864 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -97.315060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.315060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.315060 (E_RNA) where: Base-Base interactions energy: -45.449 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.330 local terms energy: -51.535493 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -93.332597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.332597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.332597 (E_RNA) where: Base-Base interactions energy: -31.483 where: short stacking energy: -27.588 Base-Backbone interact. energy: -0.185 local terms energy: -61.664203 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -5.012 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -102.858733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.858733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.858733 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.001 local terms energy: -59.637998 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -80.671405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.671405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.671405 (E_RNA) where: Base-Base interactions energy: -29.450 where: short stacking energy: -27.221 Base-Backbone interact. energy: -0.016 local terms energy: -51.204980 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -7.702 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -79.044597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.044597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.044597 (E_RNA) where: Base-Base interactions energy: -22.618 where: short stacking energy: -23.418 Base-Backbone interact. energy: -0.020 local terms energy: -56.406484 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -211.871550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.871550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.871550 (E_RNA) where: Base-Base interactions energy: -139.080 where: short stacking energy: -68.162 Base-Backbone interact. energy: -0.178 local terms energy: -72.613532 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -19.325 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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -205.505949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.505949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.505949 (E_RNA) where: Base-Base interactions energy: -138.310 where: short stacking energy: -63.375 Base-Backbone interact. energy: -0.070 local terms energy: -67.126693 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -16.586 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: 48 Temperature: 1.000000 Total energy: -208.666033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.666033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.666033 (E_RNA) where: Base-Base interactions energy: -132.747 where: short stacking energy: -63.214 Base-Backbone interact. energy: -0.009 local terms energy: -75.909945 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -11.128 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -152.335085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.335085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.335085 (E_RNA) where: Base-Base interactions energy: -84.409 where: short stacking energy: -52.792 Base-Backbone interact. energy: -0.035 local terms energy: -67.890796 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -15.777 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: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -141.630729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.630729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.630729 (E_RNA) where: Base-Base interactions energy: -80.819 where: short stacking energy: -54.297 Base-Backbone interact. energy: -0.359 local terms energy: -60.452025 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -12.273 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -100.446023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.446023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.446023 (E_RNA) where: Base-Base interactions energy: -47.664 where: short stacking energy: -39.688 Base-Backbone interact. energy: -0.064 local terms energy: -52.718067 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -98.713879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.713879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.713879 (E_RNA) where: Base-Base interactions energy: -35.965 where: short stacking energy: -35.339 Base-Backbone interact. energy: -0.104 local terms energy: -62.645302 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -8.487 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: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -94.102538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.102538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.102538 (E_RNA) where: Base-Base interactions energy: -32.961 where: short stacking energy: -27.031 Base-Backbone interact. energy: -0.148 local terms energy: -60.993813 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -85.716281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.716281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.716281 (E_RNA) where: Base-Base interactions energy: -32.313 where: short stacking energy: -24.140 Base-Backbone interact. energy: -0.090 local terms energy: -53.313464 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -82.421743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.421743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.421743 (E_RNA) where: Base-Base interactions energy: -35.377 where: short stacking energy: -33.435 Base-Backbone interact. energy: -0.243 local terms energy: -46.801595 where: bonds (distance) C4'-P energy: -8.149 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -207.295278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.295278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.295278 (E_RNA) where: Base-Base interactions energy: -132.484 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.352 local terms energy: -74.459287 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -206.122814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.122814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.122814 (E_RNA) where: Base-Base interactions energy: -136.632 where: short stacking energy: -70.815 Base-Backbone interact. energy: -0.022 local terms energy: -69.468881 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -189.342177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.342177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.342177 (E_RNA) where: Base-Base interactions energy: -123.877 where: short stacking energy: -54.932 Base-Backbone interact. energy: -0.409 local terms energy: -65.056641 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -159.616243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.616243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.616243 (E_RNA) where: Base-Base interactions energy: -94.615 where: short stacking energy: -57.584 Base-Backbone interact. energy: -1.134 local terms energy: -63.867194 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -10.019 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -16.619 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: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -111.953498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.953498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.953498 (E_RNA) where: Base-Base interactions energy: -59.763 where: short stacking energy: -39.641 Base-Backbone interact. energy: -0.180 local terms energy: -52.010280 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -89.047947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.047947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.047947 (E_RNA) where: Base-Base interactions energy: -35.441 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.116 local terms energy: -53.490717 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -3.836 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -88.770075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.770075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.770075 (E_RNA) where: Base-Base interactions energy: -36.642 where: short stacking energy: -36.642 Base-Backbone interact. energy: -0.125 local terms energy: -52.002944 where: bonds (distance) C4'-P energy: -8.303 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -8.620 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -81.011243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.011243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.011243 (E_RNA) where: Base-Base interactions energy: -21.380 where: short stacking energy: -16.685 Base-Backbone interact. energy: -0.321 local terms energy: -59.310367 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -80.092877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.092877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.092877 (E_RNA) where: Base-Base interactions energy: -34.246 where: short stacking energy: -27.904 Base-Backbone interact. energy: 0.016 local terms energy: -45.862715 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -6.974 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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -77.922243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.922243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.922243 (E_RNA) where: Base-Base interactions energy: -37.868 where: short stacking energy: -17.874 Base-Backbone interact. energy: 0.148 local terms energy: -40.202577 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -6.161 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -205.508020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.508020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.508020 (E_RNA) where: Base-Base interactions energy: -125.006 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.094 local terms energy: -80.408240 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -204.684492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.684492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.684492 (E_RNA) where: Base-Base interactions energy: -133.057 where: short stacking energy: -63.999 Base-Backbone interact. energy: -0.266 local terms energy: -71.361492 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -8.487 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -196.743668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.743668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.743668 (E_RNA) where: Base-Base interactions energy: -119.682 where: short stacking energy: -54.256 Base-Backbone interact. energy: -0.079 local terms energy: -76.982216 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -136.787880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.787880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.787880 (E_RNA) where: Base-Base interactions energy: -71.365 where: short stacking energy: -43.727 Base-Backbone interact. energy: -0.751 local terms energy: -64.671961 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -105.250682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.250682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.250682 (E_RNA) where: Base-Base interactions energy: -45.464 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.184 local terms energy: -59.602478 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -124.164886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.164886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.164886 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -56.663 Base-Backbone interact. energy: -0.040 local terms energy: -51.510590 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -10.689 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -108.549249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.549249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.549249 (E_RNA) where: Base-Base interactions energy: -60.058 where: short stacking energy: -32.596 Base-Backbone interact. energy: 0.413 local terms energy: -48.904259 where: bonds (distance) C4'-P energy: -5.487 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -81.586962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.586962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.586962 (E_RNA) where: Base-Base interactions energy: -30.581 where: short stacking energy: -30.326 Base-Backbone interact. energy: -0.050 local terms energy: -50.955347 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -5.508 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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -86.026155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.026155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.026155 (E_RNA) where: Base-Base interactions energy: -27.927 where: short stacking energy: -27.165 Base-Backbone interact. energy: -0.006 local terms energy: -58.093197 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -87.438396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.438396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.438396 (E_RNA) where: Base-Base interactions energy: -41.490 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.460 local terms energy: -45.488014 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -6.194 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -212.125973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.125973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.125973 (E_RNA) where: Base-Base interactions energy: -140.403 where: short stacking energy: -54.277 Base-Backbone interact. energy: -0.157 local terms energy: -71.565969 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -20.635 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -191.472396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.472396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.472396 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -58.683 Base-Backbone interact. energy: -0.890 local terms energy: -68.590727 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -178.939804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.939804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.939804 (E_RNA) where: Base-Base interactions energy: -111.438 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.016 local terms energy: -67.486408 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -16.738 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -154.190307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.190307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.190307 (E_RNA) where: Base-Base interactions energy: -88.655 where: short stacking energy: -53.100 Base-Backbone interact. energy: -0.359 local terms energy: -65.176063 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -127.648696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.648696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.648696 (E_RNA) where: Base-Base interactions energy: -83.327 where: short stacking energy: -39.555 Base-Backbone interact. energy: 0.279 local terms energy: -44.600085 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -2.091 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -101.786976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.786976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.786976 (E_RNA) where: Base-Base interactions energy: -35.569 where: short stacking energy: -27.532 Base-Backbone interact. energy: -0.213 local terms energy: -66.005280 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -84.557058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.557058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.557058 (E_RNA) where: Base-Base interactions energy: -32.855 where: short stacking energy: -32.457 Base-Backbone interact. energy: -0.051 local terms energy: -51.651323 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -80.266503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.266503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.266503 (E_RNA) where: Base-Base interactions energy: -24.094 where: short stacking energy: -24.094 Base-Backbone interact. energy: -0.171 local terms energy: -56.001047 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -82.687726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.687726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.687726 (E_RNA) where: Base-Base interactions energy: -33.176 where: short stacking energy: -30.233 Base-Backbone interact. energy: -0.137 local terms energy: -49.374382 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: 0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -81.849825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.849825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.849825 (E_RNA) where: Base-Base interactions energy: -35.353 where: short stacking energy: -31.984 Base-Backbone interact. energy: -0.002 local terms energy: -46.494343 where: bonds (distance) C4'-P energy: -7.234 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -214.721366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.721366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.721366 (E_RNA) where: Base-Base interactions energy: -146.643 where: short stacking energy: -64.142 Base-Backbone interact. energy: 0.088 local terms energy: -68.166814 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -210.115297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.115297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.115297 (E_RNA) where: Base-Base interactions energy: -136.353 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.137 local terms energy: -73.625978 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -17.009 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -152.753635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.753635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.753635 (E_RNA) where: Base-Base interactions energy: -100.150 where: short stacking energy: -41.759 Base-Backbone interact. energy: -0.522 local terms energy: -52.080913 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -168.144161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.144161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.144161 (E_RNA) where: Base-Base interactions energy: -102.706 where: short stacking energy: -50.463 Base-Backbone interact. energy: -0.787 local terms energy: -64.650765 where: bonds (distance) C4'-P energy: -8.693 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -155.875778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.875778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.875778 (E_RNA) where: Base-Base interactions energy: -91.295 where: short stacking energy: -43.521 Base-Backbone interact. energy: -1.071 local terms energy: -63.510264 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -101.246053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.246053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.246053 (E_RNA) where: Base-Base interactions energy: -45.434 where: short stacking energy: -45.434 Base-Backbone interact. energy: -0.190 local terms energy: -55.622158 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -6.530 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -83.198400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.198400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.198400 (E_RNA) where: Base-Base interactions energy: -30.749 where: short stacking energy: -30.748 Base-Backbone interact. energy: 0.670 local terms energy: -53.120015 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -91.950029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.950029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.950029 (E_RNA) where: Base-Base interactions energy: -42.182 where: short stacking energy: -28.359 Base-Backbone interact. energy: -0.383 local terms energy: -49.385089 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -81.112406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.112406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.112406 (E_RNA) where: Base-Base interactions energy: -26.381 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.291 local terms energy: -54.439754 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -84.566077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.566077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.566077 (E_RNA) where: Base-Base interactions energy: -34.582 where: short stacking energy: -26.402 Base-Backbone interact. energy: -0.282 local terms energy: -49.701734 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -216.700955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.700955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.700955 (E_RNA) where: Base-Base interactions energy: -144.784 where: short stacking energy: -59.794 Base-Backbone interact. energy: -0.629 local terms energy: -71.288701 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -213.211144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.211144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.211144 (E_RNA) where: Base-Base interactions energy: -134.264 where: short stacking energy: -69.552 Base-Backbone interact. energy: -0.010 local terms energy: -78.936577 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -174.747409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.747409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.747409 (E_RNA) where: Base-Base interactions energy: -109.813 where: short stacking energy: -42.297 Base-Backbone interact. energy: -1.775 local terms energy: -63.159671 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -12.972 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -163.461445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.461445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.461445 (E_RNA) where: Base-Base interactions energy: -109.334 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.367 local terms energy: -53.760305 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -175.310917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.310917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.310917 (E_RNA) where: Base-Base interactions energy: -106.694 where: short stacking energy: -60.065 Base-Backbone interact. energy: -0.022 local terms energy: -68.594918 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -113.495032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.495032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.495032 (E_RNA) where: Base-Base interactions energy: -61.356 where: short stacking energy: -44.041 Base-Backbone interact. energy: -0.096 local terms energy: -52.042585 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -100.819894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.819894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.819894 (E_RNA) where: Base-Base interactions energy: -47.192 where: short stacking energy: -24.342 Base-Backbone interact. energy: -0.591 local terms energy: -53.036728 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -90.392376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.392376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.392376 (E_RNA) where: Base-Base interactions energy: -31.744 where: short stacking energy: -31.345 Base-Backbone interact. energy: 0.041 local terms energy: -58.689673 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -7.268 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: 53 Temperature: 1.300000 Total energy: -91.981132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.981132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.981132 (E_RNA) where: Base-Base interactions energy: -37.869 where: short stacking energy: -37.869 Base-Backbone interact. energy: 0.438 local terms energy: -54.550294 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -10.561 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -9.161 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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -89.526869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.526869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.526869 (E_RNA) where: Base-Base interactions energy: -29.042 where: short stacking energy: -29.042 Base-Backbone interact. energy: -0.130 local terms energy: -60.354079 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -13.871 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: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -220.315958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.315958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.315958 (E_RNA) where: Base-Base interactions energy: -144.536 where: short stacking energy: -73.313 Base-Backbone interact. energy: -0.002 local terms energy: -75.777715 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -20.148 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -212.783553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.783553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.783553 (E_RNA) where: Base-Base interactions energy: -133.272 where: short stacking energy: -61.363 Base-Backbone interact. energy: -2.153 local terms energy: -77.358757 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -17.912 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -181.221864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.221864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.221864 (E_RNA) where: Base-Base interactions energy: -116.462 where: short stacking energy: -50.175 Base-Backbone interact. energy: -0.804 local terms energy: -63.955760 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -139.545203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.545203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.545203 (E_RNA) where: Base-Base interactions energy: -78.887 where: short stacking energy: -41.323 Base-Backbone interact. energy: 0.991 local terms energy: -61.649281 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -161.534563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.534563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.534563 (E_RNA) where: Base-Base interactions energy: -105.031 where: short stacking energy: -50.439 Base-Backbone interact. energy: -0.100 local terms energy: -56.403598 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -8.086 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -102.199172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.199172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.199172 (E_RNA) where: Base-Base interactions energy: -50.232 where: short stacking energy: -35.998 Base-Backbone interact. energy: 0.016 local terms energy: -51.983018 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -95.195326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.195326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.195326 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -33.231 Base-Backbone interact. energy: -0.201 local terms energy: -53.119516 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -5.385 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -91.584098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.584098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.584098 (E_RNA) where: Base-Base interactions energy: -35.286 where: short stacking energy: -35.286 Base-Backbone interact. energy: -0.261 local terms energy: -56.037279 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -82.077383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.077383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.077383 (E_RNA) where: Base-Base interactions energy: -39.572 where: short stacking energy: -24.774 Base-Backbone interact. energy: -0.571 local terms energy: -41.935049 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -72.850315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.850315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.850315 (E_RNA) where: Base-Base interactions energy: -32.502 where: short stacking energy: -31.333 Base-Backbone interact. energy: -1.088 local terms energy: -39.259873 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -2.693 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -223.266562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.266562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.266562 (E_RNA) where: Base-Base interactions energy: -140.803 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.000 local terms energy: -82.462687 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -179.837418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.837418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.837418 (E_RNA) where: Base-Base interactions energy: -106.518 where: short stacking energy: -53.929 Base-Backbone interact. energy: 1.001 local terms energy: -74.320986 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -204.248466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.248466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.248466 (E_RNA) where: Base-Base interactions energy: -132.223 where: short stacking energy: -54.236 Base-Backbone interact. energy: -1.081 local terms energy: -70.944556 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -186.791958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.791958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.791958 (E_RNA) where: Base-Base interactions energy: -114.181 where: short stacking energy: -59.655 Base-Backbone interact. energy: 0.488 local terms energy: -73.098953 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -15.975 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -142.363303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.363303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.363303 (E_RNA) where: Base-Base interactions energy: -74.415 where: short stacking energy: -39.437 Base-Backbone interact. energy: -0.012 local terms energy: -67.936682 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -18.570 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -100.002183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.002183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.002183 (E_RNA) where: Base-Base interactions energy: -42.227 where: short stacking energy: -30.128 Base-Backbone interact. energy: -0.078 local terms energy: -57.697225 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -8.580 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -96.214580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.214580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.214580 (E_RNA) where: Base-Base interactions energy: -43.476 where: short stacking energy: -31.879 Base-Backbone interact. energy: -0.201 local terms energy: -52.536815 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -94.260464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.260464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.260464 (E_RNA) where: Base-Base interactions energy: -45.757 where: short stacking energy: -35.991 Base-Backbone interact. energy: -0.343 local terms energy: -48.160374 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -94.376033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.376033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.376033 (E_RNA) where: Base-Base interactions energy: -39.068 where: short stacking energy: -29.726 Base-Backbone interact. energy: -0.451 local terms energy: -54.857285 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -8.736 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -74.329964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.329964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.329964 (E_RNA) where: Base-Base interactions energy: -23.302 where: short stacking energy: -18.686 Base-Backbone interact. energy: 1.365 local terms energy: -52.393366 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -185.615390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.615390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.615390 (E_RNA) where: Base-Base interactions energy: -125.232 where: short stacking energy: -57.653 Base-Backbone interact. energy: -0.668 local terms energy: -59.715459 where: bonds (distance) C4'-P energy: -8.601 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -11.870 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -206.081739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.081739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.081739 (E_RNA) where: Base-Base interactions energy: -131.088 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.661 local terms energy: -74.332737 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -185.020543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.020543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.020543 (E_RNA) where: Base-Base interactions energy: -111.905 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.001 local terms energy: -73.114562 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -195.141659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.141659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.141659 (E_RNA) where: Base-Base interactions energy: -130.914 where: short stacking energy: -56.965 Base-Backbone interact. energy: -1.155 local terms energy: -63.073482 where: bonds (distance) C4'-P energy: -9.922 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -147.794818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.794818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.794818 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -50.405 Base-Backbone interact. energy: 1.493 local terms energy: -63.969430 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -97.544619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.544619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.544619 (E_RNA) where: Base-Base interactions energy: -39.927 where: short stacking energy: -39.927 Base-Backbone interact. energy: -1.310 local terms energy: -56.307986 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -3.298 tors. eta vs tors. theta energy: -10.009 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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -126.374031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.374031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.374031 (E_RNA) where: Base-Base interactions energy: -74.060 where: short stacking energy: -29.572 Base-Backbone interact. energy: -0.396 local terms energy: -51.918308 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -2.423 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -86.804061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.804061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.804061 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -26.829 Base-Backbone interact. energy: 1.368 local terms energy: -52.978888 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -90.218333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.218333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.218333 (E_RNA) where: Base-Base interactions energy: -40.704 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.090 local terms energy: -49.424890 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -71.426969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.426969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.426969 (E_RNA) where: Base-Base interactions energy: -20.074 where: short stacking energy: -20.074 Base-Backbone interact. energy: -0.123 local terms energy: -51.229502 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -196.888525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.888525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.888525 (E_RNA) where: Base-Base interactions energy: -125.354 where: short stacking energy: -53.521 Base-Backbone interact. energy: -0.770 local terms energy: -70.764310 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -209.759874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.759874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.759874 (E_RNA) where: Base-Base interactions energy: -136.098 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.001 local terms energy: -73.660104 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -174.060627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.060627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.060627 (E_RNA) where: Base-Base interactions energy: -100.721 where: short stacking energy: -54.897 Base-Backbone interact. energy: -0.844 local terms energy: -72.495569 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -17.487 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -145.396958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.396958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.396958 (E_RNA) where: Base-Base interactions energy: -81.932 where: short stacking energy: -43.549 Base-Backbone interact. energy: -0.272 local terms energy: -63.192606 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -173.613190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.613190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.613190 (E_RNA) where: Base-Base interactions energy: -110.310 where: short stacking energy: -47.709 Base-Backbone interact. energy: -0.187 local terms energy: -63.115866 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -138.247962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.247962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.247962 (E_RNA) where: Base-Base interactions energy: -69.774 where: short stacking energy: -35.705 Base-Backbone interact. energy: -0.529 local terms energy: -67.945276 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.793 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -114.587978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.587978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.587978 (E_RNA) where: Base-Base interactions energy: -71.392 where: short stacking energy: -41.514 Base-Backbone interact. energy: -0.095 local terms energy: -43.100886 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -83.230574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.230574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.230574 (E_RNA) where: Base-Base interactions energy: -32.662 where: short stacking energy: -19.541 Base-Backbone interact. energy: -0.338 local terms energy: -50.230754 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -9.165 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -76.116835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.116835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.116835 (E_RNA) where: Base-Base interactions energy: -29.228 where: short stacking energy: -19.126 Base-Backbone interact. energy: 2.187 local terms energy: -49.075499 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -83.167137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.167137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.167137 (E_RNA) where: Base-Base interactions energy: -39.916 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.219 local terms energy: -43.031866 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -10.170 flat angles C4'-P-C4' energy: -9.105 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -5.102 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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -218.809054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.809054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.809054 (E_RNA) where: Base-Base interactions energy: -143.671 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.573 local terms energy: -74.564553 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -195.595607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.595607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.595607 (E_RNA) where: Base-Base interactions energy: -132.992 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.191 local terms energy: -62.412649 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -187.362973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.362973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.362973 (E_RNA) where: Base-Base interactions energy: -121.965 where: short stacking energy: -51.690 Base-Backbone interact. energy: -0.109 local terms energy: -65.288557 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -12.493 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: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -155.154543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.154543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154543 (E_RNA) where: Base-Base interactions energy: -83.478 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.715 local terms energy: -70.961930 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -199.620843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.620843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.620843 (E_RNA) where: Base-Base interactions energy: -133.732 where: short stacking energy: -60.458 Base-Backbone interact. energy: 2.210 local terms energy: -68.098844 where: bonds (distance) C4'-P energy: -8.424 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -20.647 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -129.081400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.081400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.081400 (E_RNA) where: Base-Base interactions energy: -74.267 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.315 local terms energy: -54.499154 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -3.498 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -96.082967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.082967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.082967 (E_RNA) where: Base-Base interactions energy: -47.072 where: short stacking energy: -33.200 Base-Backbone interact. energy: -0.550 local terms energy: -48.460701 where: bonds (distance) C4'-P energy: -5.856 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -114.495277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.495277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.495277 (E_RNA) where: Base-Base interactions energy: -63.170 where: short stacking energy: -31.388 Base-Backbone interact. energy: -0.391 local terms energy: -50.934007 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -78.104589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.104589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.104589 (E_RNA) where: Base-Base interactions energy: -27.516 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.157 local terms energy: -50.431495 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -85.032717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.032717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.032717 (E_RNA) where: Base-Base interactions energy: -41.001 where: short stacking energy: -19.722 Base-Backbone interact. energy: 0.330 local terms energy: -44.361798 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -4.552 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -211.968890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.968890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.968890 (E_RNA) where: Base-Base interactions energy: -132.975 where: short stacking energy: -64.138 Base-Backbone interact. energy: -0.049 local terms energy: -78.945546 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -19.332 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -186.432535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.432535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.432535 (E_RNA) where: Base-Base interactions energy: -117.418 where: short stacking energy: -55.934 Base-Backbone interact. energy: -0.042 local terms energy: -68.973233 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -190.367350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.367350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.367350 (E_RNA) where: Base-Base interactions energy: -127.673 where: short stacking energy: -52.666 Base-Backbone interact. energy: -0.465 local terms energy: -62.229623 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -7.336 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -200.773157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.773157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.773157 (E_RNA) where: Base-Base interactions energy: -138.935 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.004 local terms energy: -61.834561 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -157.404647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.404647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.404647 (E_RNA) where: Base-Base interactions energy: -94.707 where: short stacking energy: -48.114 Base-Backbone interact. energy: 1.631 local terms energy: -64.329338 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -8.327 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -126.209996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.209996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.209996 (E_RNA) where: Base-Base interactions energy: -69.158 where: short stacking energy: -41.973 Base-Backbone interact. energy: -0.574 local terms energy: -56.477757 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -5.880 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -127.965198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.965198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.965198 (E_RNA) where: Base-Base interactions energy: -73.817 where: short stacking energy: -51.194 Base-Backbone interact. energy: 0.821 local terms energy: -54.968738 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -79.975190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.975190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.975190 (E_RNA) where: Base-Base interactions energy: -33.434 where: short stacking energy: -21.734 Base-Backbone interact. energy: -0.250 local terms energy: -46.291222 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: 1.158 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: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -115.998775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.998775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.998775 (E_RNA) where: Base-Base interactions energy: -61.697 where: short stacking energy: -22.101 Base-Backbone interact. energy: -0.081 local terms energy: -54.220412 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -2.573 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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -90.059441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.059441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.059441 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -28.570 Base-Backbone interact. energy: -0.163 local terms energy: -54.330881 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -1.118 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -214.930762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.930762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.930762 (E_RNA) where: Base-Base interactions energy: -137.778 where: short stacking energy: -70.011 Base-Backbone interact. energy: -1.335 local terms energy: -75.818251 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -21.576 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: 60 Temperature: 0.950000 Total energy: -184.796879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.796879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.796879 (E_RNA) where: Base-Base interactions energy: -117.432 where: short stacking energy: -47.321 Base-Backbone interact. energy: -0.217 local terms energy: -67.148549 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -9.592 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -198.131141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.131141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.131141 (E_RNA) where: Base-Base interactions energy: -122.224 where: short stacking energy: -53.068 Base-Backbone interact. energy: -0.057 local terms energy: -75.850273 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -175.479279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.479279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.479279 (E_RNA) where: Base-Base interactions energy: -118.165 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.649 local terms energy: -56.666071 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -9.868 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -158.331328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.331328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.331328 (E_RNA) where: Base-Base interactions energy: -92.150 where: short stacking energy: -48.258 Base-Backbone interact. energy: -0.015 local terms energy: -66.166601 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -14.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -128.681272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.681272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.681272 (E_RNA) where: Base-Base interactions energy: -78.810 where: short stacking energy: -41.058 Base-Backbone interact. energy: 1.776 local terms energy: -51.647642 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -3.189 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -103.074837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.074837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.074837 (E_RNA) where: Base-Base interactions energy: -41.745 where: short stacking energy: -29.883 Base-Backbone interact. energy: -1.018 local terms energy: -60.311531 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -98.160705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.160705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.160705 (E_RNA) where: Base-Base interactions energy: -48.370 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.350 local terms energy: -49.440340 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -122.612963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.612963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.612963 (E_RNA) where: Base-Base interactions energy: -64.981 where: short stacking energy: -31.477 Base-Backbone interact. energy: -0.205 local terms energy: -57.427138 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -81.890660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.890660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.890660 (E_RNA) where: Base-Base interactions energy: -37.824 where: short stacking energy: -31.331 Base-Backbone interact. energy: -0.032 local terms energy: -44.034502 where: bonds (distance) C4'-P energy: -4.001 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -214.073448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.073448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.073448 (E_RNA) where: Base-Base interactions energy: -130.590 where: short stacking energy: -64.830 Base-Backbone interact. energy: -0.011 local terms energy: -83.472084 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -205.828868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.828868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.828868 (E_RNA) where: Base-Base interactions energy: -130.916 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.003 local terms energy: -74.910181 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -192.888704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.888704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.888704 (E_RNA) where: Base-Base interactions energy: -123.602 where: short stacking energy: -62.644 Base-Backbone interact. energy: -0.602 local terms energy: -68.685198 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -11.034 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -14.914 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: 61 Temperature: 1.050000 Total energy: -168.285194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.285194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.285194 (E_RNA) where: Base-Base interactions energy: -104.070 where: short stacking energy: -38.948 Base-Backbone interact. energy: -0.431 local terms energy: -63.784321 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -180.911259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.911259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.911259 (E_RNA) where: Base-Base interactions energy: -104.775 where: short stacking energy: -54.867 Base-Backbone interact. energy: 0.701 local terms energy: -76.837193 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -129.115864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.115864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.115864 (E_RNA) where: Base-Base interactions energy: -67.562 where: short stacking energy: -42.529 Base-Backbone interact. energy: -1.100 local terms energy: -60.454234 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -88.628522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.628522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.628522 (E_RNA) where: Base-Base interactions energy: -34.375 where: short stacking energy: -31.031 Base-Backbone interact. energy: -0.584 local terms energy: -53.670343 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -5.904 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -83.912681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.912681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.912681 (E_RNA) where: Base-Base interactions energy: -26.228 where: short stacking energy: -21.786 Base-Backbone interact. energy: -0.319 local terms energy: -57.365365 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -4.186 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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -97.041870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.041870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.041870 (E_RNA) where: Base-Base interactions energy: -46.075 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.183 local terms energy: -50.784462 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -5.697 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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -84.714119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.714119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.714119 (E_RNA) where: Base-Base interactions energy: -37.961 where: short stacking energy: -35.910 Base-Backbone interact. energy: -0.211 local terms energy: -46.541599 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -10.134 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -203.409500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.409500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.409500 (E_RNA) where: Base-Base interactions energy: -125.686 where: short stacking energy: -62.441 Base-Backbone interact. energy: -0.009 local terms energy: -77.714944 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -16.876 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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -208.014616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.014616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.014616 (E_RNA) where: Base-Base interactions energy: -128.931 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.030 local terms energy: -79.053709 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -22.451 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -187.061588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.061588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.061588 (E_RNA) where: Base-Base interactions energy: -115.169 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.001 local terms energy: -71.891645 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -17.357 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: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -171.972073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.972073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.972073 (E_RNA) where: Base-Base interactions energy: -118.198 where: short stacking energy: -59.486 Base-Backbone interact. energy: -1.075 local terms energy: -52.699543 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -8.296 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -172.535599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.535599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.535599 (E_RNA) where: Base-Base interactions energy: -101.377 where: short stacking energy: -58.080 Base-Backbone interact. energy: 0.730 local terms energy: -71.888193 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -10.354 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -115.599624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.599624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.599624 (E_RNA) where: Base-Base interactions energy: -54.408 where: short stacking energy: -33.857 Base-Backbone interact. energy: -0.395 local terms energy: -60.796803 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -101.001155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.001155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.001155 (E_RNA) where: Base-Base interactions energy: -46.738 where: short stacking energy: -42.167 Base-Backbone interact. energy: -0.016 local terms energy: -54.246614 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -4.754 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -85.786899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.786899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.786899 (E_RNA) where: Base-Base interactions energy: -35.604 where: short stacking energy: -30.787 Base-Backbone interact. energy: -0.642 local terms energy: -49.540510 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: 1.295 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: 62 Temperature: 1.300000 Total energy: -81.455507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.455507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.455507 (E_RNA) where: Base-Base interactions energy: -31.318 where: short stacking energy: -28.221 Base-Backbone interact. energy: -0.262 local terms energy: -49.875320 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -75.168618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.168618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.168618 (E_RNA) where: Base-Base interactions energy: -29.929 where: short stacking energy: -24.354 Base-Backbone interact. energy: 0.070 local terms energy: -45.310371 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -10.447 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -213.259993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.259993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.259993 (E_RNA) where: Base-Base interactions energy: -142.509 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.010 local terms energy: -70.741356 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -193.006049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.006049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.006049 (E_RNA) where: Base-Base interactions energy: -117.151 where: short stacking energy: -55.736 Base-Backbone interact. energy: -0.074 local terms energy: -75.781249 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -203.413963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.413963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.413963 (E_RNA) where: Base-Base interactions energy: -129.124 where: short stacking energy: -62.330 Base-Backbone interact. energy: -0.028 local terms energy: -74.261613 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -20.963 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -174.898707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.898707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.898707 (E_RNA) where: Base-Base interactions energy: -106.909 where: short stacking energy: -60.566 Base-Backbone interact. energy: -0.371 local terms energy: -67.619512 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -10.286 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -165.218112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.218112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.218112 (E_RNA) where: Base-Base interactions energy: -110.827 where: short stacking energy: -54.750 Base-Backbone interact. energy: -0.138 local terms energy: -54.253741 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -103.226483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.226483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226483 (E_RNA) where: Base-Base interactions energy: -43.671 where: short stacking energy: -36.647 Base-Backbone interact. energy: -0.123 local terms energy: -59.432498 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -84.336628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.336628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.336628 (E_RNA) where: Base-Base interactions energy: -31.568 where: short stacking energy: -31.568 Base-Backbone interact. energy: -0.220 local terms energy: -52.548361 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -99.601002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.601002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.601002 (E_RNA) where: Base-Base interactions energy: -35.769 where: short stacking energy: -35.769 Base-Backbone interact. energy: -0.084 local terms energy: -63.747211 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -85.034633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.034633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.034633 (E_RNA) where: Base-Base interactions energy: -31.798 where: short stacking energy: -23.653 Base-Backbone interact. energy: -0.046 local terms energy: -53.190430 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -105.407691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.407691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407691 (E_RNA) where: Base-Base interactions energy: -60.687 where: short stacking energy: -38.325 Base-Backbone interact. energy: -0.424 local terms energy: -44.296707 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -210.075755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.075755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.075755 (E_RNA) where: Base-Base interactions energy: -132.772 where: short stacking energy: -65.226 Base-Backbone interact. energy: 0.522 local terms energy: -77.825047 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -19.078 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -183.071900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.071900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.071900 (E_RNA) where: Base-Base interactions energy: -113.410 where: short stacking energy: -51.009 Base-Backbone interact. energy: -0.058 local terms energy: -69.603608 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -12.964 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -179.678749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.678749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.678749 (E_RNA) where: Base-Base interactions energy: -114.492 where: short stacking energy: -56.546 Base-Backbone interact. energy: -0.375 local terms energy: -64.811571 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -12.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -169.319596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.319596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.319596 (E_RNA) where: Base-Base interactions energy: -107.382 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.072 local terms energy: -61.865128 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -160.085935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.085935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.085935 (E_RNA) where: Base-Base interactions energy: -101.993 where: short stacking energy: -43.292 Base-Backbone interact. energy: -0.115 local terms energy: -57.978608 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -92.326296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.326296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.326296 (E_RNA) where: Base-Base interactions energy: -37.297 where: short stacking energy: -37.297 Base-Backbone interact. energy: -0.103 local terms energy: -54.926454 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -7.411 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -90.334907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.334907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.334907 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -32.808 Base-Backbone interact. energy: -0.060 local terms energy: -57.466780 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -79.545779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.545779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.545779 (E_RNA) where: Base-Base interactions energy: -27.835 where: short stacking energy: -19.506 Base-Backbone interact. energy: 1.246 local terms energy: -52.957054 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -7.648 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -95.130552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.130552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.130552 (E_RNA) where: Base-Base interactions energy: -49.875 where: short stacking energy: -30.537 Base-Backbone interact. energy: -0.064 local terms energy: -45.192041 where: bonds (distance) C4'-P energy: -7.951 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -6.775 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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -76.688257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.688257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.688257 (E_RNA) where: Base-Base interactions energy: -27.503 where: short stacking energy: -27.503 Base-Backbone interact. energy: -0.036 local terms energy: -49.148761 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -3.047 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: 65 Temperature: 0.900000 Total energy: -216.807554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.807554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.807554 (E_RNA) where: Base-Base interactions energy: -135.411 where: short stacking energy: -61.969 Base-Backbone interact. energy: -0.001 local terms energy: -81.395168 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -21.802 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -181.809831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.809831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.809831 (E_RNA) where: Base-Base interactions energy: -112.709 where: short stacking energy: -58.842 Base-Backbone interact. energy: -0.608 local terms energy: -68.492470 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -204.053480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.053480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.053480 (E_RNA) where: Base-Base interactions energy: -133.095 where: short stacking energy: -64.208 Base-Backbone interact. energy: -0.020 local terms energy: -70.938191 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -161.708524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.708524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.708524 (E_RNA) where: Base-Base interactions energy: -101.864 where: short stacking energy: -43.164 Base-Backbone interact. energy: -0.995 local terms energy: -58.849434 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -4.603 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: 65 Temperature: 1.100000 Total energy: -200.082038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.082038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.082038 (E_RNA) where: Base-Base interactions energy: -131.376 where: short stacking energy: -56.893 Base-Backbone interact. energy: -0.029 local terms energy: -68.677460 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -90.171793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.171793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.171793 (E_RNA) where: Base-Base interactions energy: -38.997 where: short stacking energy: -34.885 Base-Backbone interact. energy: -0.024 local terms energy: -51.150883 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -1.277 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -95.532363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.532363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.532363 (E_RNA) where: Base-Base interactions energy: -37.966 where: short stacking energy: -37.966 Base-Backbone interact. energy: 0.488 local terms energy: -58.053530 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -94.524816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.524816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.524816 (E_RNA) where: Base-Base interactions energy: -35.709 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.020 local terms energy: -58.796212 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -84.335242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.335242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.335242 (E_RNA) where: Base-Base interactions energy: -36.048 where: short stacking energy: -36.048 Base-Backbone interact. energy: -0.230 local terms energy: -48.057139 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -1.791 tors. eta vs tors. theta energy: -7.144 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -85.253413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.253413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.253413 (E_RNA) where: Base-Base interactions energy: -30.875 where: short stacking energy: -27.310 Base-Backbone interact. energy: -0.110 local terms energy: -54.269408 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -208.469939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.469939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.469939 (E_RNA) where: Base-Base interactions energy: -129.071 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.061 local terms energy: -79.338027 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -21.552 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -182.257715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.257715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.257715 (E_RNA) where: Base-Base interactions energy: -109.460 where: short stacking energy: -59.531 Base-Backbone interact. energy: -0.150 local terms energy: -72.647285 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -199.215649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.215649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.215649 (E_RNA) where: Base-Base interactions energy: -122.972 where: short stacking energy: -61.927 Base-Backbone interact. energy: -0.182 local terms energy: -76.060981 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -22.774 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -160.118388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.118388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.118388 (E_RNA) where: Base-Base interactions energy: -103.676 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.418 local terms energy: -56.024367 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -10.758 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -197.053712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.053712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.053712 (E_RNA) where: Base-Base interactions energy: -123.698 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.743 local terms energy: -72.613032 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -95.403280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.403280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.403280 (E_RNA) where: Base-Base interactions energy: -38.078 where: short stacking energy: -37.586 Base-Backbone interact. energy: -0.109 local terms energy: -57.216492 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -91.598957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.598957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.598957 (E_RNA) where: Base-Base interactions energy: -40.596 where: short stacking energy: -40.596 Base-Backbone interact. energy: -0.892 local terms energy: -50.111276 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -1.545 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -81.696989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.696989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.696989 (E_RNA) where: Base-Base interactions energy: -31.290 where: short stacking energy: -31.290 Base-Backbone interact. energy: -0.013 local terms energy: -50.393990 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -87.097285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.097285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.097285 (E_RNA) where: Base-Base interactions energy: -41.637 where: short stacking energy: -29.362 Base-Backbone interact. energy: 1.031 local terms energy: -46.491325 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -2.542 tors. eta vs tors. theta energy: -3.458 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: 66 Temperature: 1.350000 Total energy: -80.371402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.371402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.371402 (E_RNA) where: Base-Base interactions energy: -37.820 where: short stacking energy: -27.741 Base-Backbone interact. energy: 1.146 local terms energy: -43.698007 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: 1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -206.518910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.518910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.518910 (E_RNA) where: Base-Base interactions energy: -132.930 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.065 local terms energy: -73.524490 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -12.787 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -186.776263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.776263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.776263 (E_RNA) where: Base-Base interactions energy: -112.284 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.007 local terms energy: -74.484978 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -193.738925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.738925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.738925 (E_RNA) where: Base-Base interactions energy: -126.836 where: short stacking energy: -56.871 Base-Backbone interact. energy: -0.165 local terms energy: -66.737146 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -194.070633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.070633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.070633 (E_RNA) where: Base-Base interactions energy: -129.912 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.076 local terms energy: -64.082427 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -168.839973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.839973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.839973 (E_RNA) where: Base-Base interactions energy: -111.350 where: short stacking energy: -48.716 Base-Backbone interact. energy: -0.173 local terms energy: -57.316171 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -10.351 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: 67 Temperature: 1.150000 Total energy: -96.049841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.049841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.049841 (E_RNA) where: Base-Base interactions energy: -39.148 where: short stacking energy: -26.080 Base-Backbone interact. energy: -0.138 local terms energy: -56.764186 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -103.957756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.957756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.957756 (E_RNA) where: Base-Base interactions energy: -54.790 where: short stacking energy: -36.054 Base-Backbone interact. energy: 1.223 local terms energy: -50.390454 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -5.456 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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -105.313774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.313774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.313774 (E_RNA) where: Base-Base interactions energy: -57.635 where: short stacking energy: -30.286 Base-Backbone interact. energy: 2.125 local terms energy: -49.803343 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -74.289526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.289526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.289526 (E_RNA) where: Base-Base interactions energy: -27.781 where: short stacking energy: -26.551 Base-Backbone interact. energy: -0.662 local terms energy: -45.845946 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -82.450189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.450189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.450189 (E_RNA) where: Base-Base interactions energy: -30.893 where: short stacking energy: -19.830 Base-Backbone interact. energy: -0.193 local terms energy: -51.364180 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -181.338058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.338058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.338058 (E_RNA) where: Base-Base interactions energy: -111.447 where: short stacking energy: -64.304 Base-Backbone interact. energy: -1.769 local terms energy: -68.122778 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -211.121372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.121372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.121372 (E_RNA) where: Base-Base interactions energy: -135.429 where: short stacking energy: -64.704 Base-Backbone interact. energy: -0.037 local terms energy: -75.655053 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -17.253 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -200.963130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.963130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.963130 (E_RNA) where: Base-Base interactions energy: -129.370 where: short stacking energy: -49.380 Base-Backbone interact. energy: -0.210 local terms energy: -71.383141 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -15.892 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: 68 Temperature: 1.050000 Total energy: -198.421456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.421456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.421456 (E_RNA) where: Base-Base interactions energy: -129.251 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.028 local terms energy: -69.142346 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -164.330178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.330178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.330178 (E_RNA) where: Base-Base interactions energy: -107.587 where: short stacking energy: -43.610 Base-Backbone interact. energy: -0.569 local terms energy: -56.173912 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -8.927 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -112.324063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.324063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.324063 (E_RNA) where: Base-Base interactions energy: -63.512 where: short stacking energy: -43.218 Base-Backbone interact. energy: -0.228 local terms energy: -48.583321 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -91.918870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.918870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.918870 (E_RNA) where: Base-Base interactions energy: -32.185 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.116 local terms energy: -59.617726 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -92.322248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.322248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.322248 (E_RNA) where: Base-Base interactions energy: -37.288 where: short stacking energy: -25.594 Base-Backbone interact. energy: -1.568 local terms energy: -53.465379 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -83.072911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.072911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.072911 (E_RNA) where: Base-Base interactions energy: -34.495 where: short stacking energy: -31.665 Base-Backbone interact. energy: -0.112 local terms energy: -48.465715 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -78.637014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.637014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.637014 (E_RNA) where: Base-Base interactions energy: -31.216 where: short stacking energy: -22.372 Base-Backbone interact. energy: -0.301 local terms energy: -47.119688 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -2.122 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: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -189.436159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.436159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.436159 (E_RNA) where: Base-Base interactions energy: -119.572 where: short stacking energy: -51.125 Base-Backbone interact. energy: -0.818 local terms energy: -69.045885 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -9.975 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -207.574437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.574437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.574437 (E_RNA) where: Base-Base interactions energy: -134.300 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.484 local terms energy: -72.790358 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -10.848 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -16.670 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -205.017184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.017184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.017184 (E_RNA) where: Base-Base interactions energy: -134.857 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.097 local terms energy: -70.063131 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -20.812 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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -186.804202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.804202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.804202 (E_RNA) where: Base-Base interactions energy: -127.804 where: short stacking energy: -59.436 Base-Backbone interact. energy: -0.004 local terms energy: -58.996438 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -7.235 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -135.314927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.314927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.314927 (E_RNA) where: Base-Base interactions energy: -92.221 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.864 local terms energy: -42.230418 where: bonds (distance) C4'-P energy: -6.865 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -90.033546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.033546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.033546 (E_RNA) where: Base-Base interactions energy: -31.997 where: short stacking energy: -27.174 Base-Backbone interact. energy: -1.805 local terms energy: -56.231322 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -93.112443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.112443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.112443 (E_RNA) where: Base-Base interactions energy: -42.665 where: short stacking energy: -23.004 Base-Backbone interact. energy: 1.060 local terms energy: -51.507525 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -6.198 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -94.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.175093 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -40.778 Base-Backbone interact. energy: -0.385 local terms energy: -53.611830 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -74.853633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.853633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.853633 (E_RNA) where: Base-Base interactions energy: -20.626 where: short stacking energy: -19.357 Base-Backbone interact. energy: -0.486 local terms energy: -53.742279 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -0.983 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: 69 Temperature: 1.350000 Total energy: -104.762323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.762323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.762323 (E_RNA) where: Base-Base interactions energy: -64.310 where: short stacking energy: -36.735 Base-Backbone interact. energy: 1.347 local terms energy: -41.799149 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -8.375 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -6.469 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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -202.115594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.115594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.115594 (E_RNA) where: Base-Base interactions energy: -130.334 where: short stacking energy: -63.359 Base-Backbone interact. energy: -0.067 local terms energy: -71.715260 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -16.227 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -198.994255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.994255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.994255 (E_RNA) where: Base-Base interactions energy: -127.053 where: short stacking energy: -55.770 Base-Backbone interact. energy: -0.074 local terms energy: -71.867688 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -17.038 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -195.725917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.725917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.725917 (E_RNA) where: Base-Base interactions energy: -124.215 where: short stacking energy: -61.384 Base-Backbone interact. energy: -0.017 local terms energy: -71.493717 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -18.583 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: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -197.728578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.728578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.728578 (E_RNA) where: Base-Base interactions energy: -125.312 where: short stacking energy: -64.088 Base-Backbone interact. energy: -1.232 local terms energy: -71.185181 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -14.192 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -151.165995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.165995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.165995 (E_RNA) where: Base-Base interactions energy: -93.617 where: short stacking energy: -45.515 Base-Backbone interact. energy: -0.840 local terms energy: -56.708210 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -110.594861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.594861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.594861 (E_RNA) where: Base-Base interactions energy: -59.884 where: short stacking energy: -39.981 Base-Backbone interact. energy: -0.102 local terms energy: -50.609194 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -83.427799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.427799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.427799 (E_RNA) where: Base-Base interactions energy: -33.690 where: short stacking energy: -29.555 Base-Backbone interact. energy: 0.721 local terms energy: -50.459187 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -115.809518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.809518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.809518 (E_RNA) where: Base-Base interactions energy: -64.665 where: short stacking energy: -34.993 Base-Backbone interact. energy: -0.093 local terms energy: -51.050992 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -75.837774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.837774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.837774 (E_RNA) where: Base-Base interactions energy: -24.646 where: short stacking energy: -22.906 Base-Backbone interact. energy: 1.235 local terms energy: -52.426897 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -0.157 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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -72.916973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.916973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.916973 (E_RNA) where: Base-Base interactions energy: -25.175 where: short stacking energy: -25.135 Base-Backbone interact. energy: -0.154 local terms energy: -47.587244 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -1.048 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: 71 Temperature: 0.900000 Total energy: -211.731061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.731061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.731061 (E_RNA) where: Base-Base interactions energy: -141.631 where: short stacking energy: -62.152 Base-Backbone interact. energy: -0.111 local terms energy: -69.989319 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -19.738 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -196.462055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.462055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.462055 (E_RNA) where: Base-Base interactions energy: -125.754 where: short stacking energy: -62.516 Base-Backbone interact. energy: -0.057 local terms energy: -70.651325 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -196.530663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.530663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.530663 (E_RNA) where: Base-Base interactions energy: -134.630 where: short stacking energy: -49.359 Base-Backbone interact. energy: 0.251 local terms energy: -62.151606 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -202.989313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.989313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.989313 (E_RNA) where: Base-Base interactions energy: -127.087 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.135 local terms energy: -75.767263 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -143.010760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.010760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.010760 (E_RNA) where: Base-Base interactions energy: -83.690 where: short stacking energy: -44.236 Base-Backbone interact. energy: -0.242 local terms energy: -59.078741 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -89.409875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.409875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.409875 (E_RNA) where: Base-Base interactions energy: -33.932 where: short stacking energy: -33.932 Base-Backbone interact. energy: -0.062 local terms energy: -55.415714 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -6.049 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -99.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.003814 (E_RNA) where: Base-Base interactions energy: -41.086 where: short stacking energy: -29.557 Base-Backbone interact. energy: -0.176 local terms energy: -57.741568 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -83.749299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.749299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.749299 (E_RNA) where: Base-Base interactions energy: -30.164 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.056 local terms energy: -53.528809 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -9.604 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -8.108 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: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -80.861271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.861271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.861271 (E_RNA) where: Base-Base interactions energy: -37.581 where: short stacking energy: -35.878 Base-Backbone interact. energy: -0.227 local terms energy: -43.052803 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -10.159 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -76.344029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.344029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.344029 (E_RNA) where: Base-Base interactions energy: -23.414 where: short stacking energy: -19.449 Base-Backbone interact. energy: 0.973 local terms energy: -53.902845 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -214.435129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.435129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.435129 (E_RNA) where: Base-Base interactions energy: -134.999 where: short stacking energy: -66.683 Base-Backbone interact. energy: -0.060 local terms energy: -79.376526 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -176.448620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.448620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.448620 (E_RNA) where: Base-Base interactions energy: -104.165 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.159 local terms energy: -72.124549 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -14.958 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -203.577722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.577722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.577722 (E_RNA) where: Base-Base interactions energy: -127.877 where: short stacking energy: -60.150 Base-Backbone interact. energy: 0.058 local terms energy: -75.758550 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -18.384 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -210.325595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.325595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.325595 (E_RNA) where: Base-Base interactions energy: -135.815 where: short stacking energy: -69.131 Base-Backbone interact. energy: -0.157 local terms energy: -74.354176 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -110.737140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.737140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.737140 (E_RNA) where: Base-Base interactions energy: -42.399 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.485 local terms energy: -67.853065 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -11.795 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -132.044703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.044703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.044703 (E_RNA) where: Base-Base interactions energy: -67.896 where: short stacking energy: -44.967 Base-Backbone interact. energy: -1.053 local terms energy: -63.095482 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -8.627 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: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -105.285818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.285818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.285818 (E_RNA) where: Base-Base interactions energy: -46.655 where: short stacking energy: -46.655 Base-Backbone interact. energy: -0.000 local terms energy: -58.630848 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -84.833892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.833892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.833892 (E_RNA) where: Base-Base interactions energy: -40.199 where: short stacking energy: -39.439 Base-Backbone interact. energy: -0.154 local terms energy: -44.481162 where: bonds (distance) C4'-P energy: -7.023 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -2.001 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -84.165215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.165215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.165215 (E_RNA) where: Base-Base interactions energy: -33.447 where: short stacking energy: -29.657 Base-Backbone interact. energy: -0.068 local terms energy: -50.649931 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -73.230317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.230317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.230317 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -19.473 Base-Backbone interact. energy: 2.281 local terms energy: -49.733730 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: 1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -214.308220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.308220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.308220 (E_RNA) where: Base-Base interactions energy: -142.521 where: short stacking energy: -66.860 Base-Backbone interact. energy: -0.310 local terms energy: -71.476671 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -197.031576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.031576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.031576 (E_RNA) where: Base-Base interactions energy: -126.751 where: short stacking energy: -59.121 Base-Backbone interact. energy: -1.349 local terms energy: -68.931797 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -185.026888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.026888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.026888 (E_RNA) where: Base-Base interactions energy: -111.917 where: short stacking energy: -53.063 Base-Backbone interact. energy: -1.082 local terms energy: -72.028088 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -197.232617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.232617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.232617 (E_RNA) where: Base-Base interactions energy: -127.851 where: short stacking energy: -53.650 Base-Backbone interact. energy: -0.289 local terms energy: -69.092490 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -95.526629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.526629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.526629 (E_RNA) where: Base-Base interactions energy: -38.227 where: short stacking energy: -37.186 Base-Backbone interact. energy: -1.313 local terms energy: -55.987217 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -92.165990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.165990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.165990 (E_RNA) where: Base-Base interactions energy: -38.026 where: short stacking energy: -36.202 Base-Backbone interact. energy: 0.043 local terms energy: -54.183248 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -122.518307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.518307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.518307 (E_RNA) where: Base-Base interactions energy: -66.354 where: short stacking energy: -39.899 Base-Backbone interact. energy: 0.807 local terms energy: -56.970818 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -9.074 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -112.967559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.967559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.967559 (E_RNA) where: Base-Base interactions energy: -55.383 where: short stacking energy: -34.880 Base-Backbone interact. energy: -0.151 local terms energy: -57.434051 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -79.048325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.048325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.048325 (E_RNA) where: Base-Base interactions energy: -31.116 where: short stacking energy: -29.151 Base-Backbone interact. energy: 0.086 local terms energy: -48.018979 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -84.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.299327 (E_RNA) where: Base-Base interactions energy: -30.841 where: short stacking energy: -29.571 Base-Backbone interact. energy: -0.494 local terms energy: -52.963777 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -8.152 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -217.260220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.260220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.260220 (E_RNA) where: Base-Base interactions energy: -142.338 where: short stacking energy: -69.646 Base-Backbone interact. energy: -0.033 local terms energy: -74.889046 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -174.677634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.677634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.677634 (E_RNA) where: Base-Base interactions energy: -102.597 where: short stacking energy: -51.422 Base-Backbone interact. energy: -1.256 local terms energy: -70.824457 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -14.871 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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -193.871207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.871207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.871207 (E_RNA) where: Base-Base interactions energy: -123.307 where: short stacking energy: -63.347 Base-Backbone interact. energy: -0.830 local terms energy: -69.733957 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -16.629 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -186.103278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.103278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103278 (E_RNA) where: Base-Base interactions energy: -117.610 where: short stacking energy: -54.412 Base-Backbone interact. energy: -0.124 local terms energy: -68.369042 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -12.679 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -107.647243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.647243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.647243 (E_RNA) where: Base-Base interactions energy: -48.052 where: short stacking energy: -48.052 Base-Backbone interact. energy: -0.045 local terms energy: -59.550018 where: bonds (distance) C4'-P energy: -8.010 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -13.854 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -109.267610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.267610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.267610 (E_RNA) where: Base-Base interactions energy: -44.547 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.026 local terms energy: -64.694602 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -8.542 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -110.277843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.277843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.277843 (E_RNA) where: Base-Base interactions energy: -66.494 where: short stacking energy: -32.130 Base-Backbone interact. energy: 2.093 local terms energy: -45.877504 where: bonds (distance) C4'-P energy: -8.341 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -99.587028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.587028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.587028 (E_RNA) where: Base-Base interactions energy: -44.241 where: short stacking energy: -33.565 Base-Backbone interact. energy: -0.171 local terms energy: -55.174525 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -78.829169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.829169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.829169 (E_RNA) where: Base-Base interactions energy: -24.308 where: short stacking energy: -24.308 Base-Backbone interact. energy: -0.180 local terms energy: -54.341597 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -0.805 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -74.994860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.994860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.994860 (E_RNA) where: Base-Base interactions energy: -24.390 where: short stacking energy: -23.626 Base-Backbone interact. energy: -1.134 local terms energy: -49.470529 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -10.643 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: 75 Temperature: 0.900000 Total energy: -204.964185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.964185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.964185 (E_RNA) where: Base-Base interactions energy: -125.060 where: short stacking energy: -62.845 Base-Backbone interact. energy: -0.857 local terms energy: -79.047677 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -211.639237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.639237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.639237 (E_RNA) where: Base-Base interactions energy: -135.865 where: short stacking energy: -69.776 Base-Backbone interact. energy: -0.011 local terms energy: -75.763413 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -18.013 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: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -164.163261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.163261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.163261 (E_RNA) where: Base-Base interactions energy: -102.281 where: short stacking energy: -48.012 Base-Backbone interact. energy: -0.171 local terms energy: -61.711328 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -196.658783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.658783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.658783 (E_RNA) where: Base-Base interactions energy: -125.585 where: short stacking energy: -66.868 Base-Backbone interact. energy: -0.542 local terms energy: -70.531678 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -108.410970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.410970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.410970 (E_RNA) where: Base-Base interactions energy: -49.187 where: short stacking energy: -42.164 Base-Backbone interact. energy: -0.052 local terms energy: -59.171411 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -130.577923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.577923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.577923 (E_RNA) where: Base-Base interactions energy: -70.408 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.100 local terms energy: -60.070585 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -84.938908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.938908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.938908 (E_RNA) where: Base-Base interactions energy: -31.798 where: short stacking energy: -26.929 Base-Backbone interact. energy: 0.148 local terms energy: -53.289470 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -93.848230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.848230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.848230 (E_RNA) where: Base-Base interactions energy: -36.752 where: short stacking energy: -36.269 Base-Backbone interact. energy: -0.103 local terms energy: -56.993703 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -3.337 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -83.884591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.884591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.884591 (E_RNA) where: Base-Base interactions energy: -26.317 where: short stacking energy: -26.316 Base-Backbone interact. energy: 2.636 local terms energy: -60.203907 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -70.959198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.959198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.959198 (E_RNA) where: Base-Base interactions energy: -31.327 where: short stacking energy: -27.618 Base-Backbone interact. energy: -0.462 local terms energy: -39.169578 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -7.431 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: 1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -211.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.532817 (E_RNA) where: Base-Base interactions energy: -133.617 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.003 local terms energy: -77.912257 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -202.292545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.292545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.292545 (E_RNA) where: Base-Base interactions energy: -125.436 where: short stacking energy: -63.879 Base-Backbone interact. energy: -0.627 local terms energy: -76.229328 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -19.521 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -200.424401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.424401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.424401 (E_RNA) where: Base-Base interactions energy: -128.825 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.027 local terms energy: -71.573060 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -173.187512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.187512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.187512 (E_RNA) where: Base-Base interactions energy: -106.183 where: short stacking energy: -52.932 Base-Backbone interact. energy: -2.223 local terms energy: -64.781737 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -108.670212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.670212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.670212 (E_RNA) where: Base-Base interactions energy: -42.101 where: short stacking energy: -42.101 Base-Backbone interact. energy: -0.110 local terms energy: -66.459306 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -127.016232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.016232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.016232 (E_RNA) where: Base-Base interactions energy: -68.374 where: short stacking energy: -40.744 Base-Backbone interact. energy: -0.104 local terms energy: -58.538156 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -109.542846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.542846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.542846 (E_RNA) where: Base-Base interactions energy: -57.436 where: short stacking energy: -27.885 Base-Backbone interact. energy: -0.843 local terms energy: -51.263869 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -2.989 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -83.408434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.408434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.408434 (E_RNA) where: Base-Base interactions energy: -23.817 where: short stacking energy: -23.354 Base-Backbone interact. energy: -0.603 local terms energy: -58.987560 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -73.923703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.923703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.923703 (E_RNA) where: Base-Base interactions energy: -24.249 where: short stacking energy: -20.160 Base-Backbone interact. energy: -0.783 local terms energy: -48.891462 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -0.466 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: 76 Temperature: 1.350000 Total energy: -82.180525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.180525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.180525 (E_RNA) where: Base-Base interactions energy: -28.781 where: short stacking energy: -27.956 Base-Backbone interact. energy: -0.213 local terms energy: -53.186601 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -209.584366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.584366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.584366 (E_RNA) where: Base-Base interactions energy: -134.637 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.852 local terms energy: -74.095546 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -201.339488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.339488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.339488 (E_RNA) where: Base-Base interactions energy: -133.555 where: short stacking energy: -67.011 Base-Backbone interact. energy: -0.013 local terms energy: -67.771436 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -11.341 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -18.275 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -201.954022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.954022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.954022 (E_RNA) where: Base-Base interactions energy: -132.451 where: short stacking energy: -54.644 Base-Backbone interact. energy: -0.030 local terms energy: -69.472868 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -15.248 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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -133.895116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.895116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.895116 (E_RNA) where: Base-Base interactions energy: -72.493 where: short stacking energy: -33.189 Base-Backbone interact. energy: -0.097 local terms energy: -61.305673 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -85.857502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.857502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.857502 (E_RNA) where: Base-Base interactions energy: -34.007 where: short stacking energy: -34.007 Base-Backbone interact. energy: -0.069 local terms energy: -51.781388 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -6.366 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -120.065410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.065410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.065410 (E_RNA) where: Base-Base interactions energy: -67.865 where: short stacking energy: -41.245 Base-Backbone interact. energy: -0.199 local terms energy: -52.001393 where: bonds (distance) C4'-P energy: -8.514 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -104.135935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.135935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.135935 (E_RNA) where: Base-Base interactions energy: -46.687 where: short stacking energy: -24.982 Base-Backbone interact. energy: -0.109 local terms energy: -57.340375 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -83.518143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.518143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.518143 (E_RNA) where: Base-Base interactions energy: -39.871 where: short stacking energy: -18.730 Base-Backbone interact. energy: 0.285 local terms energy: -43.931741 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -87.773613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.773613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.773613 (E_RNA) where: Base-Base interactions energy: -39.949 where: short stacking energy: -32.486 Base-Backbone interact. energy: 1.360 local terms energy: -49.184954 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -0.829 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: 77 Temperature: 1.350000 Total energy: -72.917393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.917393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.917393 (E_RNA) where: Base-Base interactions energy: -21.318 where: short stacking energy: -21.318 Base-Backbone interact. energy: -0.200 local terms energy: -51.399601 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -210.230233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.230233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.230233 (E_RNA) where: Base-Base interactions energy: -136.526 where: short stacking energy: -64.572 Base-Backbone interact. energy: -0.971 local terms energy: -72.733995 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -16.757 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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -201.498262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.498262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.498262 (E_RNA) where: Base-Base interactions energy: -133.822 where: short stacking energy: -59.076 Base-Backbone interact. energy: -0.020 local terms energy: -67.656135 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -17.144 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -208.951331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.951331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.951331 (E_RNA) where: Base-Base interactions energy: -135.383 where: short stacking energy: -55.587 Base-Backbone interact. energy: -0.098 local terms energy: -73.470254 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -15.992 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: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -157.568198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.568198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.568198 (E_RNA) where: Base-Base interactions energy: -88.480 where: short stacking energy: -50.621 Base-Backbone interact. energy: -0.138 local terms energy: -68.949992 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -14.118 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: 78 Temperature: 1.100000 Total energy: -124.888859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.888859 (E_RNA) where: Base-Base interactions energy: -72.189 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.348 local terms energy: -52.352456 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -10.089 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -91.096020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.096020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.096020 (E_RNA) where: Base-Base interactions energy: -32.385 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.578 local terms energy: -58.133506 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -7.192 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -98.539751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.539751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.539751 (E_RNA) where: Base-Base interactions energy: -43.756 where: short stacking energy: -43.756 Base-Backbone interact. energy: -0.098 local terms energy: -54.685453 where: bonds (distance) C4'-P energy: -7.906 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -81.864337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.864337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.864337 (E_RNA) where: Base-Base interactions energy: -34.264 where: short stacking energy: -30.545 Base-Backbone interact. energy: -0.963 local terms energy: -46.636762 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: 4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -100.366138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.366138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.366138 (E_RNA) where: Base-Base interactions energy: -43.672 where: short stacking energy: -37.247 Base-Backbone interact. energy: -0.277 local terms energy: -56.416911 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -80.560350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.560350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.560350 (E_RNA) where: Base-Base interactions energy: -24.180 where: short stacking energy: -15.074 Base-Backbone interact. energy: 0.869 local terms energy: -57.248940 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -210.426626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.426626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.426626 (E_RNA) where: Base-Base interactions energy: -134.039 where: short stacking energy: -63.642 Base-Backbone interact. energy: -0.415 local terms energy: -75.972117 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -8.447 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -213.433032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.433032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.433032 (E_RNA) where: Base-Base interactions energy: -141.704 where: short stacking energy: -69.809 Base-Backbone interact. energy: -0.083 local terms energy: -71.646267 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -204.119368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.119368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.119368 (E_RNA) where: Base-Base interactions energy: -130.877 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.101 local terms energy: -73.141159 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -143.301189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.301189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.301189 (E_RNA) where: Base-Base interactions energy: -88.115 where: short stacking energy: -52.270 Base-Backbone interact. energy: 1.317 local terms energy: -56.502980 where: bonds (distance) C4'-P energy: -9.916 bonds (distance) P-C4' energy: -11.695 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -165.245189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.245189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.245189 (E_RNA) where: Base-Base interactions energy: -99.682 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.646 local terms energy: -64.917148 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -86.273800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.273800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.273800 (E_RNA) where: Base-Base interactions energy: -35.299 where: short stacking energy: -35.299 Base-Backbone interact. energy: -0.210 local terms energy: -50.765451 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -6.826 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -89.330791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.330791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.330791 (E_RNA) where: Base-Base interactions energy: -34.425 where: short stacking energy: -28.035 Base-Backbone interact. energy: -0.220 local terms energy: -54.686164 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -90.469303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.469303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.469303 (E_RNA) where: Base-Base interactions energy: -45.872 where: short stacking energy: -34.946 Base-Backbone interact. energy: 0.333 local terms energy: -44.930393 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -85.502336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.502336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.502336 (E_RNA) where: Base-Base interactions energy: -38.718 where: short stacking energy: -28.497 Base-Backbone interact. energy: -0.076 local terms energy: -46.708237 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -72.341492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.341492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.341492 (E_RNA) where: Base-Base interactions energy: -28.442 where: short stacking energy: -23.693 Base-Backbone interact. energy: -1.324 local terms energy: -42.575519 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -10.709 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -1.176 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -213.587416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.587416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.587416 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -67.402 Base-Backbone interact. energy: -0.130 local terms energy: -74.607329 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -209.075441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.075441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.075441 (E_RNA) where: Base-Base interactions energy: -138.801 where: short stacking energy: -69.204 Base-Backbone interact. energy: -0.660 local terms energy: -69.614604 where: bonds (distance) C4'-P energy: -8.298 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -187.106725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.106725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.106725 (E_RNA) where: Base-Base interactions energy: -116.586 where: short stacking energy: -56.010 Base-Backbone interact. energy: -0.052 local terms energy: -70.468923 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -172.351712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.351712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.351712 (E_RNA) where: Base-Base interactions energy: -107.132 where: short stacking energy: -51.297 Base-Backbone interact. energy: -0.125 local terms energy: -65.094874 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -12.262 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -158.287260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.287260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.287260 (E_RNA) where: Base-Base interactions energy: -104.587 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.079 local terms energy: -53.622077 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -8.928 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -10.934 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: 80 Temperature: 1.150000 Total energy: -85.456822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.456822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.456822 (E_RNA) where: Base-Base interactions energy: -23.040 where: short stacking energy: -23.040 Base-Backbone interact. energy: -0.089 local terms energy: -62.327195 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -88.373252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.373252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.373252 (E_RNA) where: Base-Base interactions energy: -40.003 where: short stacking energy: -23.511 Base-Backbone interact. energy: -0.646 local terms energy: -47.724296 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -9.974 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -3.408 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: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -95.976283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.976283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.976283 (E_RNA) where: Base-Base interactions energy: -37.863 where: short stacking energy: -33.857 Base-Backbone interact. energy: -0.158 local terms energy: -57.954747 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -6.408 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: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -79.681551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.681551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.681551 (E_RNA) where: Base-Base interactions energy: -30.201 where: short stacking energy: -30.201 Base-Backbone interact. energy: 0.050 local terms energy: -49.530746 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -4.463 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: 80 Temperature: 1.350000 Total energy: -69.524985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.524985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.524985 (E_RNA) where: Base-Base interactions energy: -25.345 where: short stacking energy: -18.044 Base-Backbone interact. energy: -0.162 local terms energy: -44.018071 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -0.367 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: 81 Temperature: 0.900000 Total energy: -211.145895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.145895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.145895 (E_RNA) where: Base-Base interactions energy: -135.919 where: short stacking energy: -71.948 Base-Backbone interact. energy: -0.870 local terms energy: -74.355916 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -197.545573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.545573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.545573 (E_RNA) where: Base-Base interactions energy: -137.408 where: short stacking energy: -64.668 Base-Backbone interact. energy: 0.427 local terms energy: -60.564437 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -12.703 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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -191.825482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.825482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.825482 (E_RNA) where: Base-Base interactions energy: -129.040 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.003 local terms energy: -62.783298 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -9.920 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -18.367 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -179.066541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.066541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.066541 (E_RNA) where: Base-Base interactions energy: -107.739 where: short stacking energy: -59.499 Base-Backbone interact. energy: -0.304 local terms energy: -71.024473 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -167.668686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.668686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.668686 (E_RNA) where: Base-Base interactions energy: -103.915 where: short stacking energy: -45.466 Base-Backbone interact. energy: -0.023 local terms energy: -63.731076 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -91.031851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.031851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.031851 (E_RNA) where: Base-Base interactions energy: -34.383 where: short stacking energy: -21.214 Base-Backbone interact. energy: -0.252 local terms energy: -56.396766 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -105.899308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.899308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.899308 (E_RNA) where: Base-Base interactions energy: -47.026 where: short stacking energy: -38.379 Base-Backbone interact. energy: -0.141 local terms energy: -58.731861 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -82.188054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.188054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.188054 (E_RNA) where: Base-Base interactions energy: -29.734 where: short stacking energy: -19.527 Base-Backbone interact. energy: -0.859 local terms energy: -51.594633 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -85.014552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.014552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.014552 (E_RNA) where: Base-Base interactions energy: -29.914 where: short stacking energy: -24.802 Base-Backbone interact. energy: -0.052 local terms energy: -55.048753 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -80.218442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.218442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.218442 (E_RNA) where: Base-Base interactions energy: -27.741 where: short stacking energy: -27.741 Base-Backbone interact. energy: -0.138 local terms energy: -52.339689 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -5.792 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -214.974088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.974088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.974088 (E_RNA) where: Base-Base interactions energy: -133.749 where: short stacking energy: -70.183 Base-Backbone interact. energy: -0.006 local terms energy: -81.219757 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -196.039853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.039853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.039853 (E_RNA) where: Base-Base interactions energy: -130.362 where: short stacking energy: -58.306 Base-Backbone interact. energy: -0.131 local terms energy: -65.546647 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -170.771808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.771808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.771808 (E_RNA) where: Base-Base interactions energy: -110.180 where: short stacking energy: -43.949 Base-Backbone interact. energy: 0.573 local terms energy: -61.164325 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -8.503 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -193.529020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.529020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.529020 (E_RNA) where: Base-Base interactions energy: -120.133 where: short stacking energy: -64.244 Base-Backbone interact. energy: -1.235 local terms energy: -72.161614 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -165.825463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.825463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.825463 (E_RNA) where: Base-Base interactions energy: -102.748 where: short stacking energy: -37.485 Base-Backbone interact. energy: -0.259 local terms energy: -62.818876 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -89.330779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.330779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.330779 (E_RNA) where: Base-Base interactions energy: -34.433 where: short stacking energy: -34.098 Base-Backbone interact. energy: -0.400 local terms energy: -54.497498 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -3.111 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -88.758703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.758703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.758703 (E_RNA) where: Base-Base interactions energy: -33.535 where: short stacking energy: -25.945 Base-Backbone interact. energy: -0.082 local terms energy: -55.142000 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -98.709618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.709618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.709618 (E_RNA) where: Base-Base interactions energy: -38.005 where: short stacking energy: -34.056 Base-Backbone interact. energy: -0.121 local terms energy: -60.583314 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -7.076 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -77.531171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.531171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.531171 (E_RNA) where: Base-Base interactions energy: -36.203 where: short stacking energy: -23.533 Base-Backbone interact. energy: 0.816 local terms energy: -42.144373 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -3.425 tors. eta vs tors. theta energy: 2.160 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: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -82.293722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.293722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.293722 (E_RNA) where: Base-Base interactions energy: -39.199 where: short stacking energy: -29.910 Base-Backbone interact. energy: 1.472 local terms energy: -44.566337 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -222.367721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.367721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.367721 (E_RNA) where: Base-Base interactions energy: -141.470 where: short stacking energy: -80.043 Base-Backbone interact. energy: -0.002 local terms energy: -80.895579 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -207.952752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.952752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.952752 (E_RNA) where: Base-Base interactions energy: -132.265 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.549 local terms energy: -75.139068 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -17.989 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -200.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.694927 (E_RNA) where: Base-Base interactions energy: -127.891 where: short stacking energy: -62.031 Base-Backbone interact. energy: -0.044 local terms energy: -72.760012 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -175.072580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.072580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.072580 (E_RNA) where: Base-Base interactions energy: -104.078 where: short stacking energy: -49.306 Base-Backbone interact. energy: -0.142 local terms energy: -70.852134 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -11.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -197.080972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.080972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.080972 (E_RNA) where: Base-Base interactions energy: -128.915 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.434 local terms energy: -67.732091 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -14.142 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -126.736589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.736589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.736589 (E_RNA) where: Base-Base interactions energy: -65.211 where: short stacking energy: -42.963 Base-Backbone interact. energy: -0.298 local terms energy: -61.227076 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -7.404 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -89.002112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.002112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.002112 (E_RNA) where: Base-Base interactions energy: -46.420 where: short stacking energy: -20.616 Base-Backbone interact. energy: -1.041 local terms energy: -41.541118 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -87.160699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.160699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.160699 (E_RNA) where: Base-Base interactions energy: -38.057 where: short stacking energy: -37.327 Base-Backbone interact. energy: -0.233 local terms energy: -48.870337 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -86.046260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.046260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.046260 (E_RNA) where: Base-Base interactions energy: -33.702 where: short stacking energy: -30.570 Base-Backbone interact. energy: -0.162 local terms energy: -52.181708 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -77.323674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.323674 (E_RNA) where: Base-Base interactions energy: -25.342 where: short stacking energy: -19.764 Base-Backbone interact. energy: 0.376 local terms energy: -52.357025 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -211.859174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.859174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.859174 (E_RNA) where: Base-Base interactions energy: -136.624 where: short stacking energy: -67.798 Base-Backbone interact. energy: -0.289 local terms energy: -74.946282 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -12.112 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -210.439679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439679 (E_RNA) where: Base-Base interactions energy: -134.298 where: short stacking energy: -69.626 Base-Backbone interact. energy: -0.016 local terms energy: -76.125740 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -199.056545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.056545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.056545 (E_RNA) where: Base-Base interactions energy: -134.799 where: short stacking energy: -58.979 Base-Backbone interact. energy: -0.001 local terms energy: -64.257228 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -7.949 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -174.328662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.328662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.328662 (E_RNA) where: Base-Base interactions energy: -107.226 where: short stacking energy: -51.068 Base-Backbone interact. energy: -1.278 local terms energy: -65.824711 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -194.442036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.442036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.442036 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -63.003 Base-Backbone interact. energy: -0.043 local terms energy: -71.946897 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -115.627963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.627963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.627963 (E_RNA) where: Base-Base interactions energy: -60.485 where: short stacking energy: -45.394 Base-Backbone interact. energy: -0.132 local terms energy: -55.010653 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -10.938 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -81.473827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.473827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.473827 (E_RNA) where: Base-Base interactions energy: -29.622 where: short stacking energy: -29.287 Base-Backbone interact. energy: 0.207 local terms energy: -52.058133 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -80.746877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.746877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.746877 (E_RNA) where: Base-Base interactions energy: -28.863 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.050 local terms energy: -51.834068 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -85.200248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.200248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.200248 (E_RNA) where: Base-Base interactions energy: -29.663 where: short stacking energy: -28.412 Base-Backbone interact. energy: -0.302 local terms energy: -55.234768 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -76.410962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.410962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.410962 (E_RNA) where: Base-Base interactions energy: -26.257 where: short stacking energy: -24.026 Base-Backbone interact. energy: -0.068 local terms energy: -50.085204 where: bonds (distance) C4'-P energy: -5.655 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -224.165587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.165587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.165587 (E_RNA) where: Base-Base interactions energy: -154.220 where: short stacking energy: -74.268 Base-Backbone interact. energy: -0.594 local terms energy: -69.351403 where: bonds (distance) C4'-P energy: -9.951 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -18.633 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -200.711042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.711042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.711042 (E_RNA) where: Base-Base interactions energy: -133.716 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.559 local terms energy: -66.436336 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -205.749747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.749747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.749747 (E_RNA) where: Base-Base interactions energy: -124.905 where: short stacking energy: -63.361 Base-Backbone interact. energy: -0.012 local terms energy: -80.832568 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -20.838 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -185.881471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.881471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.881471 (E_RNA) where: Base-Base interactions energy: -122.083 where: short stacking energy: -51.261 Base-Backbone interact. energy: -0.103 local terms energy: -63.694859 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -14.578 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -170.470893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.470893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.470893 (E_RNA) where: Base-Base interactions energy: -106.837 where: short stacking energy: -53.044 Base-Backbone interact. energy: -0.038 local terms energy: -63.595066 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -91.094413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.094413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.094413 (E_RNA) where: Base-Base interactions energy: -31.958 where: short stacking energy: -29.766 Base-Backbone interact. energy: 0.166 local terms energy: -59.302291 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -3.834 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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -101.196033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.196033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.196033 (E_RNA) where: Base-Base interactions energy: -44.692 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.193 local terms energy: -56.310327 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -11.125 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -79.393221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.393221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.393221 (E_RNA) where: Base-Base interactions energy: -24.184 where: short stacking energy: -21.225 Base-Backbone interact. energy: -0.149 local terms energy: -55.060394 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -86.272568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.272568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.272568 (E_RNA) where: Base-Base interactions energy: -31.884 where: short stacking energy: -30.108 Base-Backbone interact. energy: -0.244 local terms energy: -54.144351 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -87.677634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.677634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.677634 (E_RNA) where: Base-Base interactions energy: -43.651 where: short stacking energy: -31.025 Base-Backbone interact. energy: -1.260 local terms energy: -42.766037 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -206.942612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.942612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.942612 (E_RNA) where: Base-Base interactions energy: -133.069 where: short stacking energy: -58.282 Base-Backbone interact. energy: -0.136 local terms energy: -73.737434 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -16.640 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -228.657605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.657605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.657605 (E_RNA) where: Base-Base interactions energy: -149.908 where: short stacking energy: -68.031 Base-Backbone interact. energy: -0.129 local terms energy: -78.619976 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -21.496 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -207.187094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.187094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.187094 (E_RNA) where: Base-Base interactions energy: -129.412 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.010 local terms energy: -77.765604 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -185.993582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.993582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.993582 (E_RNA) where: Base-Base interactions energy: -114.485 where: short stacking energy: -58.297 Base-Backbone interact. energy: -0.003 local terms energy: -71.505451 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -102.226712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.226712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.226712 (E_RNA) where: Base-Base interactions energy: -40.443 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.009 local terms energy: -61.774385 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -12.011 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -175.630563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.630563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.630563 (E_RNA) where: Base-Base interactions energy: -105.948 where: short stacking energy: -51.668 Base-Backbone interact. energy: -1.087 local terms energy: -68.595335 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -14.547 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -88.380047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.380047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.380047 (E_RNA) where: Base-Base interactions energy: -42.042 where: short stacking energy: -25.943 Base-Backbone interact. energy: -0.221 local terms energy: -46.117161 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: 3.935 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -79.607483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.607483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.607483 (E_RNA) where: Base-Base interactions energy: -30.916 where: short stacking energy: -23.541 Base-Backbone interact. energy: 0.024 local terms energy: -48.715588 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -85.748217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.748217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.748217 (E_RNA) where: Base-Base interactions energy: -34.141 where: short stacking energy: -22.201 Base-Backbone interact. energy: -0.026 local terms energy: -51.581507 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -11.672 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: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -83.416860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.416860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.416860 (E_RNA) where: Base-Base interactions energy: -39.902 where: short stacking energy: -38.405 Base-Backbone interact. energy: 0.549 local terms energy: -44.063545 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -7.364 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -205.039465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.039465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.039465 (E_RNA) where: Base-Base interactions energy: -142.346 where: short stacking energy: -59.485 Base-Backbone interact. energy: -0.388 local terms energy: -62.305544 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -15.874 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: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -208.691750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.691750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.691750 (E_RNA) where: Base-Base interactions energy: -132.602 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.042 local terms energy: -76.047922 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -192.824392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.824392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.824392 (E_RNA) where: Base-Base interactions energy: -120.577 where: short stacking energy: -53.619 Base-Backbone interact. energy: 0.742 local terms energy: -72.989932 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -190.942686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.942686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.942686 (E_RNA) where: Base-Base interactions energy: -119.434 where: short stacking energy: -56.684 Base-Backbone interact. energy: -0.175 local terms energy: -71.332884 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -99.981045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.981045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.981045 (E_RNA) where: Base-Base interactions energy: -40.900 where: short stacking energy: -40.900 Base-Backbone interact. energy: -0.089 local terms energy: -58.991591 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -167.388010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.388010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.388010 (E_RNA) where: Base-Base interactions energy: -110.373 where: short stacking energy: -50.377 Base-Backbone interact. energy: -0.168 local terms energy: -56.847575 where: bonds (distance) C4'-P energy: -10.005 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -151.919819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.919819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.919819 (E_RNA) where: Base-Base interactions energy: -84.061 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.138 local terms energy: -67.721324 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -86.910484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.910484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.910484 (E_RNA) where: Base-Base interactions energy: -35.997 where: short stacking energy: -32.439 Base-Backbone interact. energy: -0.077 local terms energy: -50.836575 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -96.787082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.787082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.787082 (E_RNA) where: Base-Base interactions energy: -39.011 where: short stacking energy: -33.401 Base-Backbone interact. energy: 1.007 local terms energy: -58.783818 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -68.724622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.724622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.724622 (E_RNA) where: Base-Base interactions energy: -21.289 where: short stacking energy: -17.546 Base-Backbone interact. energy: -0.191 local terms energy: -47.245286 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -3.914 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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -204.395115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.395115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.395115 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.008 local terms energy: -72.065908 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -214.284246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.284246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.284246 (E_RNA) where: Base-Base interactions energy: -151.210 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.054 local terms energy: -63.020262 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -2.201 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -185.036058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.036058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.036058 (E_RNA) where: Base-Base interactions energy: -117.521 where: short stacking energy: -58.337 Base-Backbone interact. energy: -0.390 local terms energy: -67.125538 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -199.645751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.645751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.645751 (E_RNA) where: Base-Base interactions energy: -123.653 where: short stacking energy: -62.956 Base-Backbone interact. energy: -0.081 local terms energy: -75.911450 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -20.253 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: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -178.424666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.424666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.424666 (E_RNA) where: Base-Base interactions energy: -116.456 where: short stacking energy: -41.795 Base-Backbone interact. energy: -0.128 local terms energy: -61.840005 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -9.332 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -99.262880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.262880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.262880 (E_RNA) where: Base-Base interactions energy: -39.057 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.273 local terms energy: -59.932991 where: bonds (distance) C4'-P energy: -8.314 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -161.488811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.488811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.488811 (E_RNA) where: Base-Base interactions energy: -100.471 where: short stacking energy: -47.601 Base-Backbone interact. energy: -0.661 local terms energy: -60.357235 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -2.938 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -81.210212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.210212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.210212 (E_RNA) where: Base-Base interactions energy: -34.559 where: short stacking energy: -31.931 Base-Backbone interact. energy: -0.208 local terms energy: -46.442736 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -1.217 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -84.288846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.288846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.288846 (E_RNA) where: Base-Base interactions energy: -36.235 where: short stacking energy: -30.608 Base-Backbone interact. energy: -0.028 local terms energy: -48.026043 where: bonds (distance) C4'-P energy: -6.128 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -6.097 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -71.025900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.025900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.025900 (E_RNA) where: Base-Base interactions energy: -18.890 where: short stacking energy: -18.053 Base-Backbone interact. energy: -1.032 local terms energy: -51.103248 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -4.214 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -205.310058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.310058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.310058 (E_RNA) where: Base-Base interactions energy: -132.053 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.317 local terms energy: -72.940048 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -208.293248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.293248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.293248 (E_RNA) where: Base-Base interactions energy: -141.136 where: short stacking energy: -56.865 Base-Backbone interact. energy: -0.607 local terms energy: -66.550488 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -14.451 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -200.746385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.746385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.746385 (E_RNA) where: Base-Base interactions energy: -126.187 where: short stacking energy: -65.898 Base-Backbone interact. energy: -0.068 local terms energy: -74.490925 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -15.290 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -204.211269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.211269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.211269 (E_RNA) where: Base-Base interactions energy: -124.843 where: short stacking energy: -67.441 Base-Backbone interact. energy: -0.325 local terms energy: -79.043920 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -19.536 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -177.046420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.046420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.046420 (E_RNA) where: Base-Base interactions energy: -111.751 where: short stacking energy: -50.954 Base-Backbone interact. energy: 0.747 local terms energy: -66.042804 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -151.566720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.566720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.566720 (E_RNA) where: Base-Base interactions energy: -95.764 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.097 local terms energy: -55.705812 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -0.499 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -89.635234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.635234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.635234 (E_RNA) where: Base-Base interactions energy: -37.029 where: short stacking energy: -37.029 Base-Backbone interact. energy: -0.038 local terms energy: -52.568505 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -76.234348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.234348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.234348 (E_RNA) where: Base-Base interactions energy: -27.548 where: short stacking energy: -24.706 Base-Backbone interact. energy: -0.869 local terms energy: -47.818047 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: 2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -74.167967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.167967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.167967 (E_RNA) where: Base-Base interactions energy: -32.806 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.138 local terms energy: -41.223552 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -68.292694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.292694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.292694 (E_RNA) where: Base-Base interactions energy: -21.526 where: short stacking energy: -20.361 Base-Backbone interact. energy: -0.111 local terms energy: -46.656122 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: 1.096 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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -206.567000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.567000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.567000 (E_RNA) where: Base-Base interactions energy: -134.804 where: short stacking energy: -64.687 Base-Backbone interact. energy: -0.001 local terms energy: -71.761517 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -19.180 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -210.134647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.134647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.134647 (E_RNA) where: Base-Base interactions energy: -138.116 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.009 local terms energy: -72.009824 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -193.685438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.685438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.685438 (E_RNA) where: Base-Base interactions energy: -121.764 where: short stacking energy: -59.269 Base-Backbone interact. energy: -0.006 local terms energy: -71.916184 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -203.150133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.150133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.150133 (E_RNA) where: Base-Base interactions energy: -128.920 where: short stacking energy: -59.276 Base-Backbone interact. energy: -0.003 local terms energy: -74.227461 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -20.181 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -165.311359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.311359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.311359 (E_RNA) where: Base-Base interactions energy: -97.474 where: short stacking energy: -46.564 Base-Backbone interact. energy: -0.256 local terms energy: -67.581347 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -11.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -141.573252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.573252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.573252 (E_RNA) where: Base-Base interactions energy: -83.243 where: short stacking energy: -49.555 Base-Backbone interact. energy: -0.039 local terms energy: -58.291752 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -5.906 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -100.720047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.720047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.720047 (E_RNA) where: Base-Base interactions energy: -43.964 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.068 local terms energy: -56.688272 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -79.644873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.644873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.644873 (E_RNA) where: Base-Base interactions energy: -28.640 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.050 local terms energy: -50.954411 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -74.928783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.928783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.928783 (E_RNA) where: Base-Base interactions energy: -34.419 where: short stacking energy: -34.419 Base-Backbone interact. energy: -0.014 local terms energy: -40.495934 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -6.993 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -92.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.970911 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -32.376 Base-Backbone interact. energy: -0.155 local terms energy: -47.257509 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -212.758917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.758917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.758917 (E_RNA) where: Base-Base interactions energy: -134.718 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.041 local terms energy: -77.999279 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -21.655 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -213.261190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.261190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.261190 (E_RNA) where: Base-Base interactions energy: -133.150 where: short stacking energy: -69.991 Base-Backbone interact. energy: -0.008 local terms energy: -80.102402 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -18.612 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: 91 Temperature: 1.000000 Total energy: -209.990842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.990842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.990842 (E_RNA) where: Base-Base interactions energy: -134.786 where: short stacking energy: -63.658 Base-Backbone interact. energy: -0.369 local terms energy: -74.835709 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -193.189559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.189559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.189559 (E_RNA) where: Base-Base interactions energy: -128.811 where: short stacking energy: -60.718 Base-Backbone interact. energy: 0.094 local terms energy: -64.472573 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -186.727786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.727786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.727786 (E_RNA) where: Base-Base interactions energy: -124.294 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.076 local terms energy: -62.357179 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -143.532741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.532741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.532741 (E_RNA) where: Base-Base interactions energy: -91.041 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.171 local terms energy: -52.321040 where: bonds (distance) C4'-P energy: -5.297 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -100.080108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.080108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.080108 (E_RNA) where: Base-Base interactions energy: -44.405 where: short stacking energy: -43.134 Base-Backbone interact. energy: -0.011 local terms energy: -55.663987 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -91.763858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.763858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.763858 (E_RNA) where: Base-Base interactions energy: -40.097 where: short stacking energy: -38.934 Base-Backbone interact. energy: -0.170 local terms energy: -51.497286 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -92.179733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.179733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.179733 (E_RNA) where: Base-Base interactions energy: -46.014 where: short stacking energy: -32.174 Base-Backbone interact. energy: -0.134 local terms energy: -46.031680 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -76.105104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.105104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.105104 (E_RNA) where: Base-Base interactions energy: -26.540 where: short stacking energy: -26.540 Base-Backbone interact. energy: -0.022 local terms energy: -49.543877 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -214.015321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.015321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.015321 (E_RNA) where: Base-Base interactions energy: -134.591 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.001 local terms energy: -79.423723 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -19.625 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: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -203.777572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.777572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.777572 (E_RNA) where: Base-Base interactions energy: -136.154 where: short stacking energy: -68.022 Base-Backbone interact. energy: -0.000 local terms energy: -67.623731 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -10.907 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -22.963 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -208.424204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.424204 (E_RNA) where: Base-Base interactions energy: -139.454 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.136 local terms energy: -68.833807 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -195.090334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.090334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.090334 (E_RNA) where: Base-Base interactions energy: -125.007 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.087 local terms energy: -69.996557 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -17.757 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -174.141549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.141549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.141549 (E_RNA) where: Base-Base interactions energy: -105.760 where: short stacking energy: -50.932 Base-Backbone interact. energy: -0.223 local terms energy: -68.158388 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -146.871060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.871060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.871060 (E_RNA) where: Base-Base interactions energy: -83.586 where: short stacking energy: -44.935 Base-Backbone interact. energy: -0.150 local terms energy: -63.135422 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -10.269 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -97.025081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.025081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.025081 (E_RNA) where: Base-Base interactions energy: -40.365 where: short stacking energy: -31.838 Base-Backbone interact. energy: -0.665 local terms energy: -55.995239 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -100.886613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.886613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.886613 (E_RNA) where: Base-Base interactions energy: -38.007 where: short stacking energy: -27.340 Base-Backbone interact. energy: -0.341 local terms energy: -62.538245 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -78.039115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.039115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.039115 (E_RNA) where: Base-Base interactions energy: -32.506 where: short stacking energy: -28.299 Base-Backbone interact. energy: -0.203 local terms energy: -45.329450 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: 2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -81.220052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.220052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.220052 (E_RNA) where: Base-Base interactions energy: -29.218 where: short stacking energy: -27.155 Base-Backbone interact. energy: -0.152 local terms energy: -51.849770 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -4.847 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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -211.423482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.423482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.423482 (E_RNA) where: Base-Base interactions energy: -140.822 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.014 local terms energy: -70.587107 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -206.525498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.525498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.525498 (E_RNA) where: Base-Base interactions energy: -129.214 where: short stacking energy: -59.210 Base-Backbone interact. energy: -0.036 local terms energy: -77.275769 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -203.630086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.630086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.630086 (E_RNA) where: Base-Base interactions energy: -131.562 where: short stacking energy: -69.348 Base-Backbone interact. energy: -1.060 local terms energy: -71.008134 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -179.368922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.368922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.368922 (E_RNA) where: Base-Base interactions energy: -118.554 where: short stacking energy: -55.652 Base-Backbone interact. energy: -0.381 local terms energy: -60.433858 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -191.799264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.799264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.799264 (E_RNA) where: Base-Base interactions energy: -116.600 where: short stacking energy: -54.033 Base-Backbone interact. energy: 0.613 local terms energy: -75.811761 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -17.098 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: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -109.307084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.307084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.307084 (E_RNA) where: Base-Base interactions energy: -51.036 where: short stacking energy: -36.469 Base-Backbone interact. energy: 0.461 local terms energy: -58.732003 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -3.519 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -141.668240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.668240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.668240 (E_RNA) where: Base-Base interactions energy: -81.784 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.040 local terms energy: -59.844860 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -81.139202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.139202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.139202 (E_RNA) where: Base-Base interactions energy: -32.987 where: short stacking energy: -27.974 Base-Backbone interact. energy: -0.202 local terms energy: -47.949681 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -96.525505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.525505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.525505 (E_RNA) where: Base-Base interactions energy: -34.815 where: short stacking energy: -34.815 Base-Backbone interact. energy: 0.237 local terms energy: -61.948008 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -7.944 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -79.885911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.885911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.885911 (E_RNA) where: Base-Base interactions energy: -34.535 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.003 local terms energy: -45.348155 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -216.499318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.499318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.499318 (E_RNA) where: Base-Base interactions energy: -140.026 where: short stacking energy: -72.820 Base-Backbone interact. energy: -0.019 local terms energy: -76.453609 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -9.903 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: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -195.216537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.216537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.216537 (E_RNA) where: Base-Base interactions energy: -128.853 where: short stacking energy: -53.286 Base-Backbone interact. energy: -0.171 local terms energy: -66.192678 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -11.739 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: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -195.718083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.718083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.718083 (E_RNA) where: Base-Base interactions energy: -128.867 where: short stacking energy: -62.379 Base-Backbone interact. energy: 0.758 local terms energy: -67.608964 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -15.121 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -187.339715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.339715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.339715 (E_RNA) where: Base-Base interactions energy: -118.886 where: short stacking energy: -51.856 Base-Backbone interact. energy: -0.748 local terms energy: -67.705741 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -189.471064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.471064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.471064 (E_RNA) where: Base-Base interactions energy: -124.940 where: short stacking energy: -62.566 Base-Backbone interact. energy: -0.287 local terms energy: -64.244545 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -101.239926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.239926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.239926 (E_RNA) where: Base-Base interactions energy: -37.638 where: short stacking energy: -37.638 Base-Backbone interact. energy: -0.033 local terms energy: -63.568705 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -145.775443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.775443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.775443 (E_RNA) where: Base-Base interactions energy: -83.661 where: short stacking energy: -52.699 Base-Backbone interact. energy: -0.032 local terms energy: -62.082346 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -87.328793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.328793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.328793 (E_RNA) where: Base-Base interactions energy: -32.039 where: short stacking energy: -32.039 Base-Backbone interact. energy: -0.204 local terms energy: -55.085845 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -84.831190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.831190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.831190 (E_RNA) where: Base-Base interactions energy: -33.583 where: short stacking energy: -32.805 Base-Backbone interact. energy: 1.165 local terms energy: -52.413339 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -10.095 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -82.786053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.786053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.786053 (E_RNA) where: Base-Base interactions energy: -27.402 where: short stacking energy: -27.402 Base-Backbone interact. energy: -0.106 local terms energy: -55.277767 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -222.011448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.011448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.011448 (E_RNA) where: Base-Base interactions energy: -147.100 where: short stacking energy: -63.521 Base-Backbone interact. energy: -0.200 local terms energy: -74.711379 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -211.239955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.239955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.239955 (E_RNA) where: Base-Base interactions energy: -132.863 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.010 local terms energy: -78.367289 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -200.812343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.812343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.812343 (E_RNA) where: Base-Base interactions energy: -123.034 where: short stacking energy: -55.014 Base-Backbone interact. energy: -0.004 local terms energy: -77.774664 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -172.545936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.545936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.545936 (E_RNA) where: Base-Base interactions energy: -101.487 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.007 local terms energy: -71.051929 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -172.883401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.883401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.883401 (E_RNA) where: Base-Base interactions energy: -108.203 where: short stacking energy: -50.485 Base-Backbone interact. energy: 1.162 local terms energy: -65.842742 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -150.795870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.795870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.795870 (E_RNA) where: Base-Base interactions energy: -84.326 where: short stacking energy: -41.248 Base-Backbone interact. energy: -0.067 local terms energy: -66.402073 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -93.550798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.550798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.550798 (E_RNA) where: Base-Base interactions energy: -35.285 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.083 local terms energy: -58.182920 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -84.090391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.090391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.090391 (E_RNA) where: Base-Base interactions energy: -39.497 where: short stacking energy: -35.458 Base-Backbone interact. energy: -0.113 local terms energy: -44.480334 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -4.865 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -85.789364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.789364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.789364 (E_RNA) where: Base-Base interactions energy: -40.494 where: short stacking energy: -30.838 Base-Backbone interact. energy: -0.204 local terms energy: -45.091677 where: bonds (distance) C4'-P energy: -8.885 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -75.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.812250 (E_RNA) where: Base-Base interactions energy: -30.831 where: short stacking energy: -30.160 Base-Backbone interact. energy: -0.484 local terms energy: -44.497886 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -218.316107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.316107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.316107 (E_RNA) where: Base-Base interactions energy: -140.491 where: short stacking energy: -75.060 Base-Backbone interact. energy: -0.035 local terms energy: -77.789817 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -197.473128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.473128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.473128 (E_RNA) where: Base-Base interactions energy: -125.536 where: short stacking energy: -64.120 Base-Backbone interact. energy: -0.064 local terms energy: -71.872826 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -19.184 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -202.851411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.851411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.851411 (E_RNA) where: Base-Base interactions energy: -128.654 where: short stacking energy: -65.958 Base-Backbone interact. energy: -0.001 local terms energy: -74.196169 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -171.784372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.784372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.784372 (E_RNA) where: Base-Base interactions energy: -119.865 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.019 local terms energy: -51.900175 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -9.873 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -185.846761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.846761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.846761 (E_RNA) where: Base-Base interactions energy: -121.260 where: short stacking energy: -56.414 Base-Backbone interact. energy: -0.300 local terms energy: -64.286109 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -140.321365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.321365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.321365 (E_RNA) where: Base-Base interactions energy: -86.862 where: short stacking energy: -47.729 Base-Backbone interact. energy: -0.016 local terms energy: -53.443546 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -4.999 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -14.233 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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -80.010826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.010826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.010826 (E_RNA) where: Base-Base interactions energy: -32.271 where: short stacking energy: -29.906 Base-Backbone interact. energy: -0.191 local terms energy: -47.549131 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -9.331 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -1.535 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -83.931380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.931380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.931380 (E_RNA) where: Base-Base interactions energy: -32.623 where: short stacking energy: -32.570 Base-Backbone interact. energy: -0.312 local terms energy: -50.996097 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -7.223 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: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -80.522167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.522167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.522167 (E_RNA) where: Base-Base interactions energy: -26.930 where: short stacking energy: -20.868 Base-Backbone interact. energy: 0.530 local terms energy: -54.122287 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -1.360 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: 96 Temperature: 1.350000 Total energy: -71.194624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.194624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.194624 (E_RNA) where: Base-Base interactions energy: -24.112 where: short stacking energy: -15.325 Base-Backbone interact. energy: -0.323 local terms energy: -46.760241 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: 5.102 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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -210.077162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.077162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.077162 (E_RNA) where: Base-Base interactions energy: -131.833 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.064 local terms energy: -78.179924 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -18.678 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -207.325033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.325033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.325033 (E_RNA) where: Base-Base interactions energy: -128.184 where: short stacking energy: -65.057 Base-Backbone interact. energy: -0.039 local terms energy: -79.101913 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -20.049 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -211.820124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.820124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.820124 (E_RNA) where: Base-Base interactions energy: -140.633 where: short stacking energy: -62.786 Base-Backbone interact. energy: -0.407 local terms energy: -70.780361 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -17.393 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: 97 Temperature: 1.050000 Total energy: -188.915694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.915694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.915694 (E_RNA) where: Base-Base interactions energy: -124.901 where: short stacking energy: -56.986 Base-Backbone interact. energy: 0.924 local terms energy: -64.939277 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -16.700 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -178.520919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.520919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.520919 (E_RNA) where: Base-Base interactions energy: -113.589 where: short stacking energy: -51.556 Base-Backbone interact. energy: -1.801 local terms energy: -63.130786 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -155.091247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.091247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.091247 (E_RNA) where: Base-Base interactions energy: -90.023 where: short stacking energy: -51.331 Base-Backbone interact. energy: -0.035 local terms energy: -65.033330 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -99.352008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.352008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.352008 (E_RNA) where: Base-Base interactions energy: -46.779 where: short stacking energy: -35.198 Base-Backbone interact. energy: 0.008 local terms energy: -52.581166 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -83.260554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.260554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.260554 (E_RNA) where: Base-Base interactions energy: -34.204 where: short stacking energy: -30.482 Base-Backbone interact. energy: -0.197 local terms energy: -48.860308 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -9.578 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -83.926935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.926935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.926935 (E_RNA) where: Base-Base interactions energy: -36.714 where: short stacking energy: -26.693 Base-Backbone interact. energy: -0.164 local terms energy: -47.049313 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -4.186 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: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -87.961380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.961380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.961380 (E_RNA) where: Base-Base interactions energy: -41.611 where: short stacking energy: -40.244 Base-Backbone interact. energy: 2.287 local terms energy: -48.637159 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -8.068 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -217.197114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.197114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.197114 (E_RNA) where: Base-Base interactions energy: -139.270 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.002 local terms energy: -77.925015 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -214.469695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.469695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.469695 (E_RNA) where: Base-Base interactions energy: -137.976 where: short stacking energy: -60.392 Base-Backbone interact. energy: -0.380 local terms energy: -76.114096 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -199.963347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.963347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.963347 (E_RNA) where: Base-Base interactions energy: -133.346 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.157 local terms energy: -66.460717 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -194.853650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.853650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.853650 (E_RNA) where: Base-Base interactions energy: -119.256 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.725 local terms energy: -74.872850 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -181.786521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.786521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.786521 (E_RNA) where: Base-Base interactions energy: -113.423 where: short stacking energy: -55.105 Base-Backbone interact. energy: -0.161 local terms energy: -68.201823 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -13.401 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: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -149.115334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.115334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.115334 (E_RNA) where: Base-Base interactions energy: -88.120 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.192 local terms energy: -60.803809 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -86.002611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.002611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.002611 (E_RNA) where: Base-Base interactions energy: -32.524 where: short stacking energy: -32.524 Base-Backbone interact. energy: -0.234 local terms energy: -53.244660 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -7.643 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -81.451044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.451044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.451044 (E_RNA) where: Base-Base interactions energy: -29.472 where: short stacking energy: -18.355 Base-Backbone interact. energy: 0.125 local terms energy: -52.103767 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: 2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -86.106023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.106023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.106023 (E_RNA) where: Base-Base interactions energy: -38.625 where: short stacking energy: -23.532 Base-Backbone interact. energy: -1.087 local terms energy: -46.394505 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -82.032610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.032610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.032610 (E_RNA) where: Base-Base interactions energy: -39.592 where: short stacking energy: -31.647 Base-Backbone interact. energy: -0.203 local terms energy: -42.237450 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -216.461350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.461350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.461350 (E_RNA) where: Base-Base interactions energy: -131.915 where: short stacking energy: -61.569 Base-Backbone interact. energy: -0.059 local terms energy: -84.487533 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -220.614391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.614391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.614391 (E_RNA) where: Base-Base interactions energy: -140.595 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.001 local terms energy: -80.018301 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -207.011345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.011345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.011345 (E_RNA) where: Base-Base interactions energy: -134.569 where: short stacking energy: -66.728 Base-Backbone interact. energy: 0.461 local terms energy: -72.903887 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -202.841703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.841703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.841703 (E_RNA) where: Base-Base interactions energy: -135.309 where: short stacking energy: -59.729 Base-Backbone interact. energy: -0.084 local terms energy: -67.448677 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -167.099039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.099039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.099039 (E_RNA) where: Base-Base interactions energy: -98.802 where: short stacking energy: -55.221 Base-Backbone interact. energy: -0.073 local terms energy: -68.224713 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -147.588768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.588768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.588768 (E_RNA) where: Base-Base interactions energy: -78.433 where: short stacking energy: -39.637 Base-Backbone interact. energy: -0.233 local terms energy: -68.923371 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -12.956 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -92.440766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.440766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.440766 (E_RNA) where: Base-Base interactions energy: -38.434 where: short stacking energy: -38.432 Base-Backbone interact. energy: 0.595 local terms energy: -54.601679 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -1.894 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -97.316703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.316703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.316703 (E_RNA) where: Base-Base interactions energy: -48.826 where: short stacking energy: -33.709 Base-Backbone interact. energy: -0.308 local terms energy: -48.183509 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -84.262720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.262720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.262720 (E_RNA) where: Base-Base interactions energy: -29.576 where: short stacking energy: -22.598 Base-Backbone interact. energy: -0.084 local terms energy: -54.602505 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -88.962751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.962751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.962751 (E_RNA) where: Base-Base interactions energy: -33.193 where: short stacking energy: -33.293 Base-Backbone interact. energy: -0.014 local terms energy: -55.756183 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -219.527484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.527484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.527484 (E_RNA) where: Base-Base interactions energy: -139.410 where: short stacking energy: -70.284 Base-Backbone interact. energy: -0.000 local terms energy: -80.117181 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -206.562694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.562694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.562694 (E_RNA) where: Base-Base interactions energy: -133.610 where: short stacking energy: -53.774 Base-Backbone interact. energy: 0.326 local terms energy: -73.278709 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -189.813612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.813612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.813612 (E_RNA) where: Base-Base interactions energy: -115.417 where: short stacking energy: -69.997 Base-Backbone interact. energy: -0.001 local terms energy: -74.395218 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -19.687 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: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -193.959915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.959915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.959915 (E_RNA) where: Base-Base interactions energy: -122.458 where: short stacking energy: -57.658 Base-Backbone interact. energy: 5.542 local terms energy: -77.043605 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -17.229 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -187.103752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.103752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.103752 (E_RNA) where: Base-Base interactions energy: -120.461 where: short stacking energy: -57.206 Base-Backbone interact. energy: 0.576 local terms energy: -67.218746 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -13.748 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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -134.097884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.097884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.097884 (E_RNA) where: Base-Base interactions energy: -85.696 where: short stacking energy: -50.468 Base-Backbone interact. energy: -0.270 local terms energy: -48.131142 where: bonds (distance) C4'-P energy: -8.808 bonds (distance) P-C4' energy: -9.440 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -96.021687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.021687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.021687 (E_RNA) where: Base-Base interactions energy: -42.500 where: short stacking energy: -25.036 Base-Backbone interact. energy: -0.091 local terms energy: -53.430078 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -100.747473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.747473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.747473 (E_RNA) where: Base-Base interactions energy: -55.629 where: short stacking energy: -23.251 Base-Backbone interact. energy: -0.380 local terms energy: -44.739212 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: 3.430 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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -88.827231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.827231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.827231 (E_RNA) where: Base-Base interactions energy: -34.948 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.574 local terms energy: -53.304546 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -80.607195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.607195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.607195 (E_RNA) where: Base-Base interactions energy: -31.045 where: short stacking energy: -24.962 Base-Backbone interact. energy: -0.309 local terms energy: -49.252876 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -215.474588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.474588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.474588 (E_RNA) where: Base-Base interactions energy: -137.621 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.018 local terms energy: -77.835420 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -208.768844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.768844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.768844 (E_RNA) where: Base-Base interactions energy: -136.895 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.160 local terms energy: -71.713830 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -15.267 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -203.089476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.089476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.089476 (E_RNA) where: Base-Base interactions energy: -134.835 where: short stacking energy: -66.462 Base-Backbone interact. energy: -0.721 local terms energy: -67.534238 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -14.627 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -184.387959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.387959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.387959 (E_RNA) where: Base-Base interactions energy: -116.238 where: short stacking energy: -54.699 Base-Backbone interact. energy: -0.605 local terms energy: -67.544818 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -18.180 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -164.805507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.805507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.805507 (E_RNA) where: Base-Base interactions energy: -103.691 where: short stacking energy: -38.644 Base-Backbone interact. energy: -0.189 local terms energy: -60.924909 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -10.510 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -150.758409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.758409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.758409 (E_RNA) where: Base-Base interactions energy: -97.968 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.249 local terms energy: -52.541265 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -10.158 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -8.388 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -109.626124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.626124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.626124 (E_RNA) where: Base-Base interactions energy: -47.655 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.016 local terms energy: -61.955596 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -133.369015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.369015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.369015 (E_RNA) where: Base-Base interactions energy: -68.772 where: short stacking energy: -48.521 Base-Backbone interact. energy: 0.291 local terms energy: -64.887342 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -11.294 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -95.918850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.918850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.918850 (E_RNA) where: Base-Base interactions energy: -46.715 where: short stacking energy: -27.960 Base-Backbone interact. energy: -0.071 local terms energy: -49.132940 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -7.466 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -90.499822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.499822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.499822 (E_RNA) where: Base-Base interactions energy: -47.331 where: short stacking energy: -34.888 Base-Backbone interact. energy: 0.825 local terms energy: -43.993660 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -6.800 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -209.122774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.122774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.122774 (E_RNA) where: Base-Base interactions energy: -140.725 where: short stacking energy: -63.841 Base-Backbone interact. energy: -0.095 local terms energy: -68.302744 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -207.361261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.361261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.361261 (E_RNA) where: Base-Base interactions energy: -137.167 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.142 local terms energy: -70.052535 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -16.906 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -205.570351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.570351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.570351 (E_RNA) where: Base-Base interactions energy: -130.139 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.202 local terms energy: -75.229380 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -18.049 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: 102 Temperature: 1.050000 Total energy: -194.630191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.630191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.630191 (E_RNA) where: Base-Base interactions energy: -124.128 where: short stacking energy: -53.595 Base-Backbone interact. energy: -0.105 local terms energy: -70.396965 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -17.357 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -156.873115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.873115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.873115 (E_RNA) where: Base-Base interactions energy: -104.586 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.262 local terms energy: -52.024647 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -2.298 tors. eta vs tors. theta energy: -8.725 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: 102 Temperature: 1.150000 Total energy: -159.526957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.526957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.526957 (E_RNA) where: Base-Base interactions energy: -92.752 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.203 local terms energy: -66.571393 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -102.738009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.738009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.738009 (E_RNA) where: Base-Base interactions energy: -57.764 where: short stacking energy: -33.600 Base-Backbone interact. energy: -0.328 local terms energy: -44.645936 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -4.323 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: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -94.411638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.411638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.411638 (E_RNA) where: Base-Base interactions energy: -49.580 where: short stacking energy: -31.696 Base-Backbone interact. energy: -0.222 local terms energy: -44.609975 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -93.803635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.803635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.803635 (E_RNA) where: Base-Base interactions energy: -36.301 where: short stacking energy: -25.974 Base-Backbone interact. energy: 0.209 local terms energy: -57.711991 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -82.191679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.191679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.191679 (E_RNA) where: Base-Base interactions energy: -39.040 where: short stacking energy: -23.705 Base-Backbone interact. energy: 0.200 local terms energy: -43.351803 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -7.659 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -1.976 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -219.020550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.020550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.020550 (E_RNA) where: Base-Base interactions energy: -148.273 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.449 local terms energy: -70.298716 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -17.517 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -210.444073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.444073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.444073 (E_RNA) where: Base-Base interactions energy: -135.649 where: short stacking energy: -66.987 Base-Backbone interact. energy: -0.044 local terms energy: -74.750633 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -196.143403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.143403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.143403 (E_RNA) where: Base-Base interactions energy: -121.508 where: short stacking energy: -57.914 Base-Backbone interact. energy: -0.123 local terms energy: -74.512409 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -16.084 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -163.149718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.149718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.149718 (E_RNA) where: Base-Base interactions energy: -103.001 where: short stacking energy: -50.754 Base-Backbone interact. energy: -0.477 local terms energy: -59.671561 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -10.133 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -192.597145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.597145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.597145 (E_RNA) where: Base-Base interactions energy: -123.440 where: short stacking energy: -56.272 Base-Backbone interact. energy: -0.101 local terms energy: -69.056263 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -151.226212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.226212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.226212 (E_RNA) where: Base-Base interactions energy: -97.024 where: short stacking energy: -45.986 Base-Backbone interact. energy: -0.542 local terms energy: -53.660312 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -84.425829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.425829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.425829 (E_RNA) where: Base-Base interactions energy: -35.866 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.159 local terms energy: -48.401015 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -2.214 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -99.816836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.816836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.816836 (E_RNA) where: Base-Base interactions energy: -47.221 where: short stacking energy: -32.802 Base-Backbone interact. energy: -1.326 local terms energy: -51.269657 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -78.050909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.050909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.050909 (E_RNA) where: Base-Base interactions energy: -30.255 where: short stacking energy: -22.838 Base-Backbone interact. energy: -0.295 local terms energy: -47.501140 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -1.946 tors. eta vs tors. theta energy: -2.655 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: 103 Temperature: 1.350000 Total energy: -79.251748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.251748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.251748 (E_RNA) where: Base-Base interactions energy: -28.967 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.422 local terms energy: -49.862155 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -10.340 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -7.593 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: 104 Temperature: 0.900000 Total energy: -205.647110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.647110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.647110 (E_RNA) where: Base-Base interactions energy: -125.846 where: short stacking energy: -60.593 Base-Backbone interact. energy: -0.430 local terms energy: -79.370926 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -214.595647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.595647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.595647 (E_RNA) where: Base-Base interactions energy: -142.502 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.175 local terms energy: -71.919084 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -15.828 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -180.666595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.666595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.666595 (E_RNA) where: Base-Base interactions energy: -113.444 where: short stacking energy: -64.106 Base-Backbone interact. energy: -0.797 local terms energy: -66.425478 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -19.022 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -205.911264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.911264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.911264 (E_RNA) where: Base-Base interactions energy: -130.351 where: short stacking energy: -61.199 Base-Backbone interact. energy: -0.101 local terms energy: -75.459545 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -178.304408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.304408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.304408 (E_RNA) where: Base-Base interactions energy: -106.978 where: short stacking energy: -46.697 Base-Backbone interact. energy: -0.463 local terms energy: -70.863273 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -141.979288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.979288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.979288 (E_RNA) where: Base-Base interactions energy: -90.221 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.262 local terms energy: -51.496320 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -90.000859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.000859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.000859 (E_RNA) where: Base-Base interactions energy: -44.256 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.508 local terms energy: -45.236621 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -10.860 flat angles C4'-P-C4' energy: -8.104 flat angles P-C4'-P energy: -7.874 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -79.349607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.349607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.349607 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -24.434 Base-Backbone interact. energy: -0.290 local terms energy: -50.315160 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: 1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -88.242702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.242702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.242702 (E_RNA) where: Base-Base interactions energy: -44.059 where: short stacking energy: -20.474 Base-Backbone interact. energy: -0.261 local terms energy: -43.922416 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: 0.753 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: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -77.785665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.785665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.785665 (E_RNA) where: Base-Base interactions energy: -31.827 where: short stacking energy: -30.902 Base-Backbone interact. energy: -0.421 local terms energy: -45.537729 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: 0.399 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -211.361565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.361565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.361565 (E_RNA) where: Base-Base interactions energy: -139.252 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.030 local terms energy: -72.079306 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -202.059444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.059444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.059444 (E_RNA) where: Base-Base interactions energy: -124.619 where: short stacking energy: -60.400 Base-Backbone interact. energy: -0.170 local terms energy: -77.271117 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -181.928562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.928562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.928562 (E_RNA) where: Base-Base interactions energy: -108.446 where: short stacking energy: -55.675 Base-Backbone interact. energy: -0.034 local terms energy: -73.449353 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -197.663764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.663764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.663764 (E_RNA) where: Base-Base interactions energy: -125.018 where: short stacking energy: -63.064 Base-Backbone interact. energy: -0.590 local terms energy: -72.055655 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -152.092795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.092795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.092795 (E_RNA) where: Base-Base interactions energy: -102.463 where: short stacking energy: -35.941 Base-Backbone interact. energy: -0.593 local terms energy: -49.035996 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -129.078150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.078150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.078150 (E_RNA) where: Base-Base interactions energy: -70.916 where: short stacking energy: -35.987 Base-Backbone interact. energy: 0.411 local terms energy: -58.573009 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -96.306504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.306504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.306504 (E_RNA) where: Base-Base interactions energy: -46.325 where: short stacking energy: -27.607 Base-Backbone interact. energy: -1.653 local terms energy: -48.327749 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -9.698 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -80.471960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.471960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.471960 (E_RNA) where: Base-Base interactions energy: -27.216 where: short stacking energy: -27.216 Base-Backbone interact. energy: -0.161 local terms energy: -53.095328 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -1.658 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -88.658521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.658521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.658521 (E_RNA) where: Base-Base interactions energy: -40.835 where: short stacking energy: -30.899 Base-Backbone interact. energy: -0.083 local terms energy: -47.740147 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -82.535997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.535997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.535997 (E_RNA) where: Base-Base interactions energy: -32.717 where: short stacking energy: -26.875 Base-Backbone interact. energy: 1.031 local terms energy: -50.849581 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -4.774 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -210.126260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.126260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.126260 (E_RNA) where: Base-Base interactions energy: -129.550 where: short stacking energy: -60.460 Base-Backbone interact. energy: -0.001 local terms energy: -80.574577 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -22.928 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -212.549426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.549426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.549426 (E_RNA) where: Base-Base interactions energy: -137.751 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.146 local terms energy: -74.652431 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -198.970443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.970443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.970443 (E_RNA) where: Base-Base interactions energy: -122.923 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.178 local terms energy: -75.868603 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -19.238 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -183.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.894913 (E_RNA) where: Base-Base interactions energy: -112.053 where: short stacking energy: -58.694 Base-Backbone interact. energy: -1.021 local terms energy: -70.821523 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -164.771543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.771543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.771543 (E_RNA) where: Base-Base interactions energy: -94.842 where: short stacking energy: -46.151 Base-Backbone interact. energy: -0.428 local terms energy: -69.501435 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -13.477 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: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -147.480298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.480298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.480298 (E_RNA) where: Base-Base interactions energy: -85.987 where: short stacking energy: -38.850 Base-Backbone interact. energy: -0.332 local terms energy: -61.161666 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -93.825930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.825930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.825930 (E_RNA) where: Base-Base interactions energy: -39.361 where: short stacking energy: -39.361 Base-Backbone interact. energy: 0.016 local terms energy: -54.480997 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -92.957103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.957103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.957103 (E_RNA) where: Base-Base interactions energy: -43.823 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.344 local terms energy: -48.790669 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -89.946022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.946022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.946022 (E_RNA) where: Base-Base interactions energy: -35.126 where: short stacking energy: -35.090 Base-Backbone interact. energy: 0.085 local terms energy: -54.904971 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -11.022 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -82.663391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.663391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.663391 (E_RNA) where: Base-Base interactions energy: -32.954 where: short stacking energy: -15.028 Base-Backbone interact. energy: -0.525 local terms energy: -49.185181 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -11.300 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -210.808663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.808663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.808663 (E_RNA) where: Base-Base interactions energy: -135.519 where: short stacking energy: -60.002 Base-Backbone interact. energy: -0.018 local terms energy: -75.271152 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -206.384875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.384875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.384875 (E_RNA) where: Base-Base interactions energy: -136.898 where: short stacking energy: -55.781 Base-Backbone interact. energy: -0.565 local terms energy: -68.921781 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -211.600071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.600071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.600071 (E_RNA) where: Base-Base interactions energy: -136.157 where: short stacking energy: -71.047 Base-Backbone interact. energy: 0.139 local terms energy: -75.581782 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -184.482894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.482894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.482894 (E_RNA) where: Base-Base interactions energy: -117.342 where: short stacking energy: -49.493 Base-Backbone interact. energy: -0.266 local terms energy: -66.874604 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -155.556419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.556419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.556419 (E_RNA) where: Base-Base interactions energy: -94.298 where: short stacking energy: -47.978 Base-Backbone interact. energy: 1.195 local terms energy: -62.453437 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -168.034306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.034306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.034306 (E_RNA) where: Base-Base interactions energy: -98.576 where: short stacking energy: -50.456 Base-Backbone interact. energy: -0.784 local terms energy: -68.674518 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -90.294365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.294365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.294365 (E_RNA) where: Base-Base interactions energy: -32.256 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.162 local terms energy: -57.876165 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -5.903 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: 107 Temperature: 1.250000 Total energy: -80.235552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.235552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.235552 (E_RNA) where: Base-Base interactions energy: -31.510 where: short stacking energy: -26.508 Base-Backbone interact. energy: 0.140 local terms energy: -48.865406 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -0.302 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -119.398934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.398934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.398934 (E_RNA) where: Base-Base interactions energy: -65.679 where: short stacking energy: -35.530 Base-Backbone interact. energy: -1.088 local terms energy: -52.631959 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -6.383 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -81.319151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.319151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.319151 (E_RNA) where: Base-Base interactions energy: -35.749 where: short stacking energy: -26.224 Base-Backbone interact. energy: -0.107 local terms energy: -45.462906 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -9.159 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -0.542 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -190.327984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.327984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.327984 (E_RNA) where: Base-Base interactions energy: -121.066 where: short stacking energy: -60.018 Base-Backbone interact. energy: -1.473 local terms energy: -67.789101 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -211.578718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.578718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.578718 (E_RNA) where: Base-Base interactions energy: -146.775 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.099 local terms energy: -64.704546 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -3.114 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: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -205.838076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.838076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.838076 (E_RNA) where: Base-Base interactions energy: -131.125 where: short stacking energy: -63.267 Base-Backbone interact. energy: -0.054 local terms energy: -74.659180 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -176.674239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.674239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.674239 (E_RNA) where: Base-Base interactions energy: -114.187 where: short stacking energy: -46.421 Base-Backbone interact. energy: -0.229 local terms energy: -62.258617 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -157.669406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.669406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.669406 (E_RNA) where: Base-Base interactions energy: -88.469 where: short stacking energy: -52.566 Base-Backbone interact. energy: -0.601 local terms energy: -68.599381 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -144.238670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.238670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.238670 (E_RNA) where: Base-Base interactions energy: -87.750 where: short stacking energy: -49.802 Base-Backbone interact. energy: 1.286 local terms energy: -57.774435 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -106.113538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.113538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.113538 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.191 local terms energy: -57.977913 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -11.065 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -93.403988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.403988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.403988 (E_RNA) where: Base-Base interactions energy: -39.646 where: short stacking energy: -38.267 Base-Backbone interact. energy: -0.150 local terms energy: -53.607750 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -137.244801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.244801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.244801 (E_RNA) where: Base-Base interactions energy: -81.760 where: short stacking energy: -36.247 Base-Backbone interact. energy: 0.098 local terms energy: -55.582649 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -79.369788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.369788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.369788 (E_RNA) where: Base-Base interactions energy: -29.888 where: short stacking energy: -27.532 Base-Backbone interact. energy: -0.140 local terms energy: -49.341665 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -193.583534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.583534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.583534 (E_RNA) where: Base-Base interactions energy: -117.691 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.026 local terms energy: -75.866375 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -200.797015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.797015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.797015 (E_RNA) where: Base-Base interactions energy: -128.968 where: short stacking energy: -52.836 Base-Backbone interact. energy: -0.114 local terms energy: -71.714795 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -15.878 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -198.602276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.602276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.602276 (E_RNA) where: Base-Base interactions energy: -121.178 where: short stacking energy: -58.870 Base-Backbone interact. energy: -0.005 local terms energy: -77.419793 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -167.235603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.235603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.235603 (E_RNA) where: Base-Base interactions energy: -100.864 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.001 local terms energy: -66.370800 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -161.506340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.506340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.506340 (E_RNA) where: Base-Base interactions energy: -104.506 where: short stacking energy: -46.943 Base-Backbone interact. energy: -0.863 local terms energy: -56.136725 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -8.021 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -155.416811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.416811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.416811 (E_RNA) where: Base-Base interactions energy: -94.463 where: short stacking energy: -56.158 Base-Backbone interact. energy: 1.324 local terms energy: -62.277869 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -92.719302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.719302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.719302 (E_RNA) where: Base-Base interactions energy: -45.604 where: short stacking energy: -32.848 Base-Backbone interact. energy: 1.451 local terms energy: -48.566485 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -153.426979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.426979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.426979 (E_RNA) where: Base-Base interactions energy: -95.379 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.082 local terms energy: -57.966207 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -88.468252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.468252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.468252 (E_RNA) where: Base-Base interactions energy: -34.190 where: short stacking energy: -34.190 Base-Backbone interact. energy: -0.157 local terms energy: -54.121047 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -80.493674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.493674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.493674 (E_RNA) where: Base-Base interactions energy: -37.268 where: short stacking energy: -30.923 Base-Backbone interact. energy: -0.146 local terms energy: -43.079543 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -9.293 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -187.221567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.221567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.221567 (E_RNA) where: Base-Base interactions energy: -117.147 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.239 local terms energy: -69.835032 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -197.999059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.999059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.999059 (E_RNA) where: Base-Base interactions energy: -123.277 where: short stacking energy: -63.401 Base-Backbone interact. energy: -0.400 local terms energy: -74.321923 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -202.027748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.027748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.027748 (E_RNA) where: Base-Base interactions energy: -128.211 where: short stacking energy: -62.772 Base-Backbone interact. energy: -0.226 local terms energy: -73.590419 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -18.586 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -170.041191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.041191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.041191 (E_RNA) where: Base-Base interactions energy: -97.988 where: short stacking energy: -50.340 Base-Backbone interact. energy: -0.093 local terms energy: -71.959681 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -14.432 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -175.447677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.447677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.447677 (E_RNA) where: Base-Base interactions energy: -112.149 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.039 local terms energy: -63.259919 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -13.528 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -136.128537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.128537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.128537 (E_RNA) where: Base-Base interactions energy: -71.271 where: short stacking energy: -44.417 Base-Backbone interact. energy: -0.006 local terms energy: -64.851423 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -11.370 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -139.040352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.040352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.040352 (E_RNA) where: Base-Base interactions energy: -78.941 where: short stacking energy: -36.687 Base-Backbone interact. energy: 0.197 local terms energy: -60.295913 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -2.378 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -85.481007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.481007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.481007 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -31.413 Base-Backbone interact. energy: -0.215 local terms energy: -49.572623 where: bonds (distance) C4'-P energy: -7.334 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -4.142 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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -89.460170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.460170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.460170 (E_RNA) where: Base-Base interactions energy: -39.792 where: short stacking energy: -25.418 Base-Backbone interact. energy: -0.737 local terms energy: -48.930358 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -6.642 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -82.012350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.012350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.012350 (E_RNA) where: Base-Base interactions energy: -33.821 where: short stacking energy: -25.845 Base-Backbone interact. energy: -0.305 local terms energy: -47.885892 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -189.234432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.234432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.234432 (E_RNA) where: Base-Base interactions energy: -118.127 where: short stacking energy: -60.249 Base-Backbone interact. energy: -0.036 local terms energy: -71.071660 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -16.153 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -204.299953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.299953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.299953 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -64.741 Base-Backbone interact. energy: 0.767 local terms energy: -71.167706 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -11.140 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -191.047602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.047602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.047602 (E_RNA) where: Base-Base interactions energy: -123.342 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.182 local terms energy: -67.524403 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -10.065 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -17.961 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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -176.466281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.466281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.466281 (E_RNA) where: Base-Base interactions energy: -107.107 where: short stacking energy: -54.539 Base-Backbone interact. energy: -0.011 local terms energy: -69.347826 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -170.284518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.284518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.284518 (E_RNA) where: Base-Base interactions energy: -96.610 where: short stacking energy: -53.245 Base-Backbone interact. energy: -0.164 local terms energy: -73.511156 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -16.519 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -92.755106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.755106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.755106 (E_RNA) where: Base-Base interactions energy: -36.236 where: short stacking energy: -35.556 Base-Backbone interact. energy: -0.224 local terms energy: -56.294859 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -13.021 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: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -136.333517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.333517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.333517 (E_RNA) where: Base-Base interactions energy: -78.619 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.360 local terms energy: -57.354428 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -8.192 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: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -85.916962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.916962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.916962 (E_RNA) where: Base-Base interactions energy: -34.353 where: short stacking energy: -30.388 Base-Backbone interact. energy: 0.827 local terms energy: -52.391408 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -82.032979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.032979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.032979 (E_RNA) where: Base-Base interactions energy: -34.558 where: short stacking energy: -34.370 Base-Backbone interact. energy: -0.110 local terms energy: -47.365385 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -78.866197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.866197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.866197 (E_RNA) where: Base-Base interactions energy: -32.387 where: short stacking energy: -29.681 Base-Backbone interact. energy: -0.019 local terms energy: -46.460723 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -9.180 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -219.550892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.550892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.550892 (E_RNA) where: Base-Base interactions energy: -142.720 where: short stacking energy: -69.698 Base-Backbone interact. energy: -0.011 local terms energy: -76.819870 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -18.104 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -187.404278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.404278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.404278 (E_RNA) where: Base-Base interactions energy: -117.908 where: short stacking energy: -63.224 Base-Backbone interact. energy: -0.030 local terms energy: -69.465928 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -192.985226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.985226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.985226 (E_RNA) where: Base-Base interactions energy: -116.906 where: short stacking energy: -58.331 Base-Backbone interact. energy: -0.004 local terms energy: -76.075624 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -20.203 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -183.833544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.833544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.833544 (E_RNA) where: Base-Base interactions energy: -117.918 where: short stacking energy: -64.252 Base-Backbone interact. energy: -0.148 local terms energy: -65.767703 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -17.803 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: 112 Temperature: 1.100000 Total energy: -144.919585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.919585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.919585 (E_RNA) where: Base-Base interactions energy: -84.214 where: short stacking energy: -43.631 Base-Backbone interact. energy: -0.265 local terms energy: -60.441297 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -90.290037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.290037 (E_RNA) where: Base-Base interactions energy: -33.247 where: short stacking energy: -28.278 Base-Backbone interact. energy: 2.208 local terms energy: -59.250902 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -3.859 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -92.411147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.411147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.411147 (E_RNA) where: Base-Base interactions energy: -36.637 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.195 local terms energy: -55.579299 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -86.955586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.955586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.955586 (E_RNA) where: Base-Base interactions energy: -32.951 where: short stacking energy: -32.951 Base-Backbone interact. energy: -0.111 local terms energy: -53.893295 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -74.766218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.766218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.766218 (E_RNA) where: Base-Base interactions energy: -27.132 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.724 local terms energy: -46.909938 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -4.820 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -86.021936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.021936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.021936 (E_RNA) where: Base-Base interactions energy: -39.021 where: short stacking energy: -35.290 Base-Backbone interact. energy: -0.118 local terms energy: -46.882535 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -7.621 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: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -227.293201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.293201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.293201 (E_RNA) where: Base-Base interactions energy: -152.966 where: short stacking energy: -73.761 Base-Backbone interact. energy: -0.079 local terms energy: -74.248603 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -204.736134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.736134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.736134 (E_RNA) where: Base-Base interactions energy: -126.225 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.007 local terms energy: -78.504371 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -12.764 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -190.829798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.829798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.829798 (E_RNA) where: Base-Base interactions energy: -122.536 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.594 local terms energy: -67.699737 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -14.163 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -185.989110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.989110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.989110 (E_RNA) where: Base-Base interactions energy: -116.798 where: short stacking energy: -57.672 Base-Backbone interact. energy: -0.001 local terms energy: -69.190314 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -158.056273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.056273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.056273 (E_RNA) where: Base-Base interactions energy: -92.987 where: short stacking energy: -49.614 Base-Backbone interact. energy: -0.002 local terms energy: -65.067081 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -84.347301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.347301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.347301 (E_RNA) where: Base-Base interactions energy: -37.300 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.030 local terms energy: -47.016804 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -10.469 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -2.459 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -92.164714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.164714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.164714 (E_RNA) where: Base-Base interactions energy: -42.554 where: short stacking energy: -26.881 Base-Backbone interact. energy: -0.479 local terms energy: -49.132624 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -74.630277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.630277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.630277 (E_RNA) where: Base-Base interactions energy: -25.560 where: short stacking energy: -20.484 Base-Backbone interact. energy: -0.735 local terms energy: -48.335594 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -75.436631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.436631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.436631 (E_RNA) where: Base-Base interactions energy: -23.585 where: short stacking energy: -22.243 Base-Backbone interact. energy: -0.260 local terms energy: -51.591528 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -81.158984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.158984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.158984 (E_RNA) where: Base-Base interactions energy: -39.507 where: short stacking energy: -29.122 Base-Backbone interact. energy: -0.346 local terms energy: -41.305922 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: 0.070 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -222.813626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.813626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.813626 (E_RNA) where: Base-Base interactions energy: -149.886 where: short stacking energy: -64.179 Base-Backbone interact. energy: -0.106 local terms energy: -72.821628 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -19.016 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -208.415114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.415114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.415114 (E_RNA) where: Base-Base interactions energy: -137.181 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.013 local terms energy: -71.220683 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -196.027323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.027323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.027323 (E_RNA) where: Base-Base interactions energy: -128.100 where: short stacking energy: -64.082 Base-Backbone interact. energy: -0.048 local terms energy: -67.878923 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -190.963731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.963731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.963731 (E_RNA) where: Base-Base interactions energy: -119.947 where: short stacking energy: -66.146 Base-Backbone interact. energy: 0.517 local terms energy: -71.533675 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -16.955 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -164.323364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.323364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.323364 (E_RNA) where: Base-Base interactions energy: -95.284 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.080 local terms energy: -68.959494 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -101.148576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.148576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.148576 (E_RNA) where: Base-Base interactions energy: -49.249 where: short stacking energy: -39.427 Base-Backbone interact. energy: -0.002 local terms energy: -51.898323 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -5.470 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -109.373105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.373105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373105 (E_RNA) where: Base-Base interactions energy: -61.011 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.131 local terms energy: -48.230675 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -88.796121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.796121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.796121 (E_RNA) where: Base-Base interactions energy: -43.437 where: short stacking energy: -24.440 Base-Backbone interact. energy: -0.101 local terms energy: -45.258181 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -100.332247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.332247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.332247 (E_RNA) where: Base-Base interactions energy: -45.484 where: short stacking energy: -24.694 Base-Backbone interact. energy: -0.311 local terms energy: -54.537266 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -74.273842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.273842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.273842 (E_RNA) where: Base-Base interactions energy: -31.090 where: short stacking energy: -27.798 Base-Backbone interact. energy: -0.170 local terms energy: -43.013202 where: bonds (distance) C4'-P energy: -8.533 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: 0.238 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -226.610027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.610027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.610027 (E_RNA) where: Base-Base interactions energy: -153.959 where: short stacking energy: -70.491 Base-Backbone interact. energy: -0.264 local terms energy: -72.386262 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -21.973 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -205.594872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.594872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.594872 (E_RNA) where: Base-Base interactions energy: -135.785 where: short stacking energy: -60.152 Base-Backbone interact. energy: -0.066 local terms energy: -69.743324 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -211.304108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.304108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.304108 (E_RNA) where: Base-Base interactions energy: -134.667 where: short stacking energy: -64.019 Base-Backbone interact. energy: -0.002 local terms energy: -76.634882 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -19.996 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: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -155.887483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.887483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.887483 (E_RNA) where: Base-Base interactions energy: -95.527 where: short stacking energy: -54.119 Base-Backbone interact. energy: -0.111 local terms energy: -60.250011 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -13.162 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: 115 Temperature: 1.100000 Total energy: -159.244873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.244873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.244873 (E_RNA) where: Base-Base interactions energy: -98.524 where: short stacking energy: -44.998 Base-Backbone interact. energy: -0.258 local terms energy: -60.462557 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -106.318598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.318598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.318598 (E_RNA) where: Base-Base interactions energy: -43.189 where: short stacking energy: -39.507 Base-Backbone interact. energy: -0.006 local terms energy: -63.123928 where: bonds (distance) C4'-P energy: -7.775 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -111.958040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.958040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.958040 (E_RNA) where: Base-Base interactions energy: -58.321 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.167 local terms energy: -53.470189 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -84.605405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.605405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.605405 (E_RNA) where: Base-Base interactions energy: -34.984 where: short stacking energy: -24.183 Base-Backbone interact. energy: -0.099 local terms energy: -49.521952 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -74.987099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.987099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.987099 (E_RNA) where: Base-Base interactions energy: -23.625 where: short stacking energy: -23.569 Base-Backbone interact. energy: 0.185 local terms energy: -51.546902 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -69.713127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.713127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.713127 (E_RNA) where: Base-Base interactions energy: -37.372 where: short stacking energy: -23.077 Base-Backbone interact. energy: -0.252 local terms energy: -32.089308 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -10.043 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -1.332 tors. eta vs tors. theta energy: 0.989 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: 116 Temperature: 0.900000 Total energy: -217.910473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.910473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.910473 (E_RNA) where: Base-Base interactions energy: -150.686 where: short stacking energy: -64.975 Base-Backbone interact. energy: -0.085 local terms energy: -67.139405 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -17.168 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -212.743874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.743874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.743874 (E_RNA) where: Base-Base interactions energy: -133.460 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.064 local terms energy: -79.220183 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -19.711 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -207.891564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.891564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.891564 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.337 local terms energy: -72.860472 where: bonds (distance) C4'-P energy: -8.483 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -22.248 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: 116 Temperature: 1.050000 Total energy: -168.182370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.182370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.182370 (E_RNA) where: Base-Base interactions energy: -104.173 where: short stacking energy: -56.326 Base-Backbone interact. energy: -0.085 local terms energy: -63.924677 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -171.147610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.147610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.147610 (E_RNA) where: Base-Base interactions energy: -107.834 where: short stacking energy: -51.127 Base-Backbone interact. energy: -0.523 local terms energy: -62.790399 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -88.780417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.780417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.780417 (E_RNA) where: Base-Base interactions energy: -33.104 where: short stacking energy: -28.542 Base-Backbone interact. energy: -0.131 local terms energy: -55.545143 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -3.141 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -94.879994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.879994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.879994 (E_RNA) where: Base-Base interactions energy: -40.816 where: short stacking energy: -40.816 Base-Backbone interact. energy: -0.015 local terms energy: -54.048793 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -97.575343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.575343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.575343 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -36.128 Base-Backbone interact. energy: -0.197 local terms energy: -47.142741 where: bonds (distance) C4'-P energy: -8.777 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -77.437113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.437113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.437113 (E_RNA) where: Base-Base interactions energy: -35.494 where: short stacking energy: -25.658 Base-Backbone interact. energy: -0.151 local terms energy: -41.791290 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -72.955467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.955467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.955467 (E_RNA) where: Base-Base interactions energy: -25.485 where: short stacking energy: -25.485 Base-Backbone interact. energy: -0.297 local terms energy: -47.173431 where: bonds (distance) C4'-P energy: -10.358 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -230.773297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.773297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.773297 (E_RNA) where: Base-Base interactions energy: -157.240 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.019 local terms energy: -73.513802 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -207.062336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.062336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.062336 (E_RNA) where: Base-Base interactions energy: -134.275 where: short stacking energy: -65.727 Base-Backbone interact. energy: -0.001 local terms energy: -72.785792 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -195.955912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.955912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.955912 (E_RNA) where: Base-Base interactions energy: -124.779 where: short stacking energy: -54.464 Base-Backbone interact. energy: 0.626 local terms energy: -71.802818 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -184.130633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.130633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.130633 (E_RNA) where: Base-Base interactions energy: -110.190 where: short stacking energy: -49.629 Base-Backbone interact. energy: -0.094 local terms energy: -73.846843 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -15.875 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -156.098325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.098325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.098325 (E_RNA) where: Base-Base interactions energy: -91.792 where: short stacking energy: -52.798 Base-Backbone interact. energy: -1.626 local terms energy: -62.680242 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -99.932853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.932853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.932853 (E_RNA) where: Base-Base interactions energy: -45.641 where: short stacking energy: -38.446 Base-Backbone interact. energy: 0.303 local terms energy: -54.594838 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -89.340759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.340759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.340759 (E_RNA) where: Base-Base interactions energy: -32.023 where: short stacking energy: -32.023 Base-Backbone interact. energy: -0.107 local terms energy: -57.211184 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -5.744 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -8.806 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -77.908421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.908421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.908421 (E_RNA) where: Base-Base interactions energy: -27.772 where: short stacking energy: -21.494 Base-Backbone interact. energy: 1.761 local terms energy: -51.897227 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: 2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -81.911402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.911402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.911402 (E_RNA) where: Base-Base interactions energy: -36.017 where: short stacking energy: -30.281 Base-Backbone interact. energy: -0.240 local terms energy: -45.654417 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -68.624717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.624717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.624717 (E_RNA) where: Base-Base interactions energy: -30.372 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.137 local terms energy: -38.115778 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -227.957578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.957578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.957578 (E_RNA) where: Base-Base interactions energy: -154.455 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.036 local terms energy: -73.467394 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -214.509397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.509397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.509397 (E_RNA) where: Base-Base interactions energy: -140.114 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.071 local terms energy: -74.325074 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -197.217485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.217485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.217485 (E_RNA) where: Base-Base interactions energy: -129.806 where: short stacking energy: -49.981 Base-Backbone interact. energy: -0.435 local terms energy: -66.976902 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -10.020 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -171.946815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.946815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.946815 (E_RNA) where: Base-Base interactions energy: -111.550 where: short stacking energy: -49.637 Base-Backbone interact. energy: -0.268 local terms energy: -60.129081 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -11.054 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -154.758771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.758771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.758771 (E_RNA) where: Base-Base interactions energy: -92.645 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.176 local terms energy: -61.938238 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -0.699 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -107.891606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.891606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.891606 (E_RNA) where: Base-Base interactions energy: -46.315 where: short stacking energy: -45.179 Base-Backbone interact. energy: -0.034 local terms energy: -61.541841 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -89.293789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.293789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.293789 (E_RNA) where: Base-Base interactions energy: -36.260 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.088 local terms energy: -52.946027 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -102.792011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.792011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.792011 (E_RNA) where: Base-Base interactions energy: -35.845 where: short stacking energy: -34.140 Base-Backbone interact. energy: -2.246 local terms energy: -64.700739 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -11.282 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -82.253047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.253047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.253047 (E_RNA) where: Base-Base interactions energy: -33.373 where: short stacking energy: -33.349 Base-Backbone interact. energy: -0.598 local terms energy: -48.282612 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -7.289 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -78.311853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.311853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.311853 (E_RNA) where: Base-Base interactions energy: -24.865 where: short stacking energy: -24.965 Base-Backbone interact. energy: -0.081 local terms energy: -53.366190 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -6.469 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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -221.272381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.272381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.272381 (E_RNA) where: Base-Base interactions energy: -145.522 where: short stacking energy: -71.725 Base-Backbone interact. energy: -0.092 local terms energy: -75.658469 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -209.852864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.852864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.852864 (E_RNA) where: Base-Base interactions energy: -134.390 where: short stacking energy: -72.487 Base-Backbone interact. energy: -0.024 local terms energy: -75.439478 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -185.445527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.445527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.445527 (E_RNA) where: Base-Base interactions energy: -121.756 where: short stacking energy: -57.665 Base-Backbone interact. energy: -0.647 local terms energy: -63.042682 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -187.051782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.051782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.051782 (E_RNA) where: Base-Base interactions energy: -117.955 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.023 local terms energy: -69.073984 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -173.182289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.182289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.182289 (E_RNA) where: Base-Base interactions energy: -107.382 where: short stacking energy: -60.219 Base-Backbone interact. energy: -0.054 local terms energy: -65.746549 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -112.388802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.388802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.388802 (E_RNA) where: Base-Base interactions energy: -54.529 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.282 local terms energy: -57.577226 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -95.229029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.229029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.229029 (E_RNA) where: Base-Base interactions energy: -37.218 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.041 local terms energy: -57.970565 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -8.365 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -102.582085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.582085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.582085 (E_RNA) where: Base-Base interactions energy: -52.025 where: short stacking energy: -24.218 Base-Backbone interact. energy: 1.522 local terms energy: -52.078705 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -83.490105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.490105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.490105 (E_RNA) where: Base-Base interactions energy: -33.013 where: short stacking energy: -23.865 Base-Backbone interact. energy: -0.243 local terms energy: -50.234180 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -77.475709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.475709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.475709 (E_RNA) where: Base-Base interactions energy: -31.742 where: short stacking energy: -23.341 Base-Backbone interact. energy: -0.743 local terms energy: -44.990716 where: bonds (distance) C4'-P energy: -7.819 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -225.962134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.962134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.962134 (E_RNA) where: Base-Base interactions energy: -152.935 where: short stacking energy: -70.007 Base-Backbone interact. energy: -0.298 local terms energy: -72.729508 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -21.332 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -212.610530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.610530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.610530 (E_RNA) where: Base-Base interactions energy: -133.995 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.356 local terms energy: -78.258864 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -188.093665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.093665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.093665 (E_RNA) where: Base-Base interactions energy: -118.641 where: short stacking energy: -50.250 Base-Backbone interact. energy: -0.331 local terms energy: -69.121772 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -202.925953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.925953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.925953 (E_RNA) where: Base-Base interactions energy: -129.140 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.245 local terms energy: -73.540406 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -171.238756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.238756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.238756 (E_RNA) where: Base-Base interactions energy: -113.948 where: short stacking energy: -57.837 Base-Backbone interact. energy: -0.157 local terms energy: -57.134138 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: 3.827 tors. eta vs tors. theta energy: -19.195 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: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -129.357310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.357310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.357310 (E_RNA) where: Base-Base interactions energy: -76.558 where: short stacking energy: -42.264 Base-Backbone interact. energy: -0.616 local terms energy: -52.182972 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -87.822722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.822722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.822722 (E_RNA) where: Base-Base interactions energy: -31.082 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.657 local terms energy: -56.083926 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -95.244454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.244454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.244454 (E_RNA) where: Base-Base interactions energy: -45.549 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.505 local terms energy: -49.190657 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -98.790081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.790081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.790081 (E_RNA) where: Base-Base interactions energy: -42.437 where: short stacking energy: -29.641 Base-Backbone interact. energy: -0.056 local terms energy: -56.297463 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -73.254318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.254318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.254318 (E_RNA) where: Base-Base interactions energy: -23.618 where: short stacking energy: -22.040 Base-Backbone interact. energy: 1.048 local terms energy: -50.684600 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -232.587088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.587088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.587088 (E_RNA) where: Base-Base interactions energy: -155.869 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.076 local terms energy: -76.641949 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -208.051390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.051390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.051390 (E_RNA) where: Base-Base interactions energy: -131.714 where: short stacking energy: -73.370 Base-Backbone interact. energy: -1.020 local terms energy: -75.317283 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -22.437 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -184.604635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.604635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.604635 (E_RNA) where: Base-Base interactions energy: -118.915 where: short stacking energy: -56.229 Base-Backbone interact. energy: -0.402 local terms energy: -65.287720 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -187.040978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.040978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.040978 (E_RNA) where: Base-Base interactions energy: -119.829 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.029 local terms energy: -67.182674 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -17.086 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -167.749618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.749618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.749618 (E_RNA) where: Base-Base interactions energy: -99.522 where: short stacking energy: -49.770 Base-Backbone interact. energy: 0.126 local terms energy: -68.353704 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -93.850872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.850872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.850872 (E_RNA) where: Base-Base interactions energy: -44.856 where: short stacking energy: -42.525 Base-Backbone interact. energy: 0.333 local terms energy: -49.328369 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -107.937735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.937735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.937735 (E_RNA) where: Base-Base interactions energy: -51.151 where: short stacking energy: -25.298 Base-Backbone interact. energy: -0.417 local terms energy: -56.369264 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -97.715384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.715384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.715384 (E_RNA) where: Base-Base interactions energy: -43.818 where: short stacking energy: -33.676 Base-Backbone interact. energy: -0.146 local terms energy: -53.750994 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -9.016 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -89.345830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.345830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.345830 (E_RNA) where: Base-Base interactions energy: -33.473 where: short stacking energy: -31.137 Base-Backbone interact. energy: -0.310 local terms energy: -55.562679 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -75.291800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.291800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.291800 (E_RNA) where: Base-Base interactions energy: -32.741 where: short stacking energy: -28.892 Base-Backbone interact. energy: -0.023 local terms energy: -42.527920 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -212.788723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.788723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.788723 (E_RNA) where: Base-Base interactions energy: -134.079 where: short stacking energy: -65.578 Base-Backbone interact. energy: 0.300 local terms energy: -79.009458 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -220.880540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.880540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.880540 (E_RNA) where: Base-Base interactions energy: -147.314 where: short stacking energy: -66.758 Base-Backbone interact. energy: -0.330 local terms energy: -73.236269 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -19.543 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -186.681278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.681278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.681278 (E_RNA) where: Base-Base interactions energy: -121.261 where: short stacking energy: -54.766 Base-Backbone interact. energy: 0.141 local terms energy: -65.561331 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -15.825 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -174.925002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.925002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.925002 (E_RNA) where: Base-Base interactions energy: -111.413 where: short stacking energy: -42.035 Base-Backbone interact. energy: -0.194 local terms energy: -63.317801 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -172.517591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.517591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.517591 (E_RNA) where: Base-Base interactions energy: -100.015 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.090 local terms energy: -72.412453 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -95.892384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.892384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.892384 (E_RNA) where: Base-Base interactions energy: -39.638 where: short stacking energy: -33.253 Base-Backbone interact. energy: 2.001 local terms energy: -58.255685 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -7.275 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -96.428390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.428390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.428390 (E_RNA) where: Base-Base interactions energy: -34.220 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.931 local terms energy: -61.277614 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -77.825414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.825414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.825414 (E_RNA) where: Base-Base interactions energy: -29.697 where: short stacking energy: -26.088 Base-Backbone interact. energy: -0.177 local terms energy: -47.950910 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -90.898481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.898481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.898481 (E_RNA) where: Base-Base interactions energy: -35.036 where: short stacking energy: -32.595 Base-Backbone interact. energy: -0.721 local terms energy: -55.141861 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -8.627 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -6.600 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -77.200346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.200346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.200346 (E_RNA) where: Base-Base interactions energy: -27.875 where: short stacking energy: -27.875 Base-Backbone interact. energy: 1.226 local terms energy: -50.551235 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -213.962473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.962473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.962473 (E_RNA) where: Base-Base interactions energy: -139.474 where: short stacking energy: -70.779 Base-Backbone interact. energy: -0.023 local terms energy: -74.465532 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -18.060 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -228.676712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.676712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.676712 (E_RNA) where: Base-Base interactions energy: -155.017 where: short stacking energy: -68.492 Base-Backbone interact. energy: -0.278 local terms energy: -73.381278 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -17.759 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: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -200.017610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.017610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.017610 (E_RNA) where: Base-Base interactions energy: -138.282 where: short stacking energy: -52.161 Base-Backbone interact. energy: -0.370 local terms energy: -61.365741 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -186.966108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.966108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.966108 (E_RNA) where: Base-Base interactions energy: -115.610 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.040 local terms energy: -71.316198 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -166.913719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.913719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.913719 (E_RNA) where: Base-Base interactions energy: -100.996 where: short stacking energy: -47.368 Base-Backbone interact. energy: -0.444 local terms energy: -65.474335 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -16.632 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -106.647351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.647351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.647351 (E_RNA) where: Base-Base interactions energy: -50.418 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.242 local terms energy: -55.986738 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -6.526 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -93.785832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.785832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.785832 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -33.035 Base-Backbone interact. energy: -0.360 local terms energy: -58.617321 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -10.130 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -97.668156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.668156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.668156 (E_RNA) where: Base-Base interactions energy: -36.656 where: short stacking energy: -36.656 Base-Backbone interact. energy: -0.026 local terms energy: -60.986159 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -76.203018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.203018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.203018 (E_RNA) where: Base-Base interactions energy: -25.884 where: short stacking energy: -25.884 Base-Backbone interact. energy: -0.101 local terms energy: -50.217213 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -82.086988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.086988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.086988 (E_RNA) where: Base-Base interactions energy: -38.369 where: short stacking energy: -34.653 Base-Backbone interact. energy: -0.066 local terms energy: -43.652365 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -10.286 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -228.592574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.592574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.592574 (E_RNA) where: Base-Base interactions energy: -155.268 where: short stacking energy: -70.007 Base-Backbone interact. energy: -0.324 local terms energy: -73.000116 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -211.318410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.318410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.318410 (E_RNA) where: Base-Base interactions energy: -132.191 where: short stacking energy: -69.126 Base-Backbone interact. energy: -0.002 local terms energy: -79.125991 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -181.260105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.260105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.260105 (E_RNA) where: Base-Base interactions energy: -114.948 where: short stacking energy: -49.624 Base-Backbone interact. energy: -0.199 local terms energy: -66.113284 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -11.733 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: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -191.067523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.067523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.067523 (E_RNA) where: Base-Base interactions energy: -125.351 where: short stacking energy: -45.566 Base-Backbone interact. energy: -0.219 local terms energy: -65.497732 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -13.811 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -163.534747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.534747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.534747 (E_RNA) where: Base-Base interactions energy: -97.227 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.048 local terms energy: -66.259251 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -111.088671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.088671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.088671 (E_RNA) where: Base-Base interactions energy: -54.509 where: short stacking energy: -32.588 Base-Backbone interact. energy: -0.437 local terms energy: -56.143096 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -86.441689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.441689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.441689 (E_RNA) where: Base-Base interactions energy: -32.616 where: short stacking energy: -27.898 Base-Backbone interact. energy: -0.629 local terms energy: -53.196755 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -0.362 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -97.479354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.479354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.479354 (E_RNA) where: Base-Base interactions energy: -38.171 where: short stacking energy: -33.285 Base-Backbone interact. energy: -0.073 local terms energy: -59.235851 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -75.383246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.383246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.383246 (E_RNA) where: Base-Base interactions energy: -23.882 where: short stacking energy: -23.882 Base-Backbone interact. energy: 1.288 local terms energy: -52.789893 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -83.372905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.372905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.372905 (E_RNA) where: Base-Base interactions energy: -34.657 where: short stacking energy: -32.666 Base-Backbone interact. energy: 0.251 local terms energy: -48.967351 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -228.859893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.859893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.859893 (E_RNA) where: Base-Base interactions energy: -158.922 where: short stacking energy: -68.465 Base-Backbone interact. energy: 0.814 local terms energy: -70.752003 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -209.613744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.613744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.613744 (E_RNA) where: Base-Base interactions energy: -134.721 where: short stacking energy: -59.746 Base-Backbone interact. energy: -1.226 local terms energy: -73.666772 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -18.131 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: 125 Temperature: 1.000000 Total energy: -187.165675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.165675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.165675 (E_RNA) where: Base-Base interactions energy: -122.665 where: short stacking energy: -61.983 Base-Backbone interact. energy: -1.062 local terms energy: -63.439290 where: bonds (distance) C4'-P energy: -8.518 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -202.980012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.980012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.980012 (E_RNA) where: Base-Base interactions energy: -138.238 where: short stacking energy: -65.127 Base-Backbone interact. energy: 0.228 local terms energy: -64.970326 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -174.630621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.630621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.630621 (E_RNA) where: Base-Base interactions energy: -108.607 where: short stacking energy: -58.117 Base-Backbone interact. energy: -0.588 local terms energy: -65.435232 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -85.664861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.664861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.664861 (E_RNA) where: Base-Base interactions energy: -38.917 where: short stacking energy: -31.773 Base-Backbone interact. energy: -0.296 local terms energy: -46.451923 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -10.460 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -97.057636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.057636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.057636 (E_RNA) where: Base-Base interactions energy: -38.037 where: short stacking energy: -28.875 Base-Backbone interact. energy: -0.543 local terms energy: -58.477159 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -88.805609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.805609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.805609 (E_RNA) where: Base-Base interactions energy: -34.602 where: short stacking energy: -32.119 Base-Backbone interact. energy: -0.003 local terms energy: -54.200443 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -3.629 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -82.574064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.574064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.574064 (E_RNA) where: Base-Base interactions energy: -22.546 where: short stacking energy: -22.546 Base-Backbone interact. energy: -0.162 local terms energy: -59.866189 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -82.736345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.736345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.736345 (E_RNA) where: Base-Base interactions energy: -32.501 where: short stacking energy: -31.892 Base-Backbone interact. energy: -0.125 local terms energy: -50.109470 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -226.065787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.065787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.065787 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.080 local terms energy: -78.371142 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -19.855 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -215.278056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.278056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.278056 (E_RNA) where: Base-Base interactions energy: -140.113 where: short stacking energy: -69.043 Base-Backbone interact. energy: 0.962 local terms energy: -76.127099 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -191.235265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.235265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.235265 (E_RNA) where: Base-Base interactions energy: -122.349 where: short stacking energy: -50.454 Base-Backbone interact. energy: -0.180 local terms energy: -68.705543 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -173.044377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.044377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.044377 (E_RNA) where: Base-Base interactions energy: -107.322 where: short stacking energy: -60.177 Base-Backbone interact. energy: -0.001 local terms energy: -65.721347 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -165.638448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.638448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.638448 (E_RNA) where: Base-Base interactions energy: -108.312 where: short stacking energy: -56.119 Base-Backbone interact. energy: -0.054 local terms energy: -57.272507 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -96.229057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.229057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.229057 (E_RNA) where: Base-Base interactions energy: -41.687 where: short stacking energy: -41.171 Base-Backbone interact. energy: -1.992 local terms energy: -52.550714 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -90.230384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.230384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.230384 (E_RNA) where: Base-Base interactions energy: -41.037 where: short stacking energy: -36.721 Base-Backbone interact. energy: -0.518 local terms energy: -48.674978 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -9.256 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -94.396472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.396472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.396472 (E_RNA) where: Base-Base interactions energy: -39.268 where: short stacking energy: -39.268 Base-Backbone interact. energy: 0.180 local terms energy: -55.308625 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -3.144 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -86.390373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.390373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.390373 (E_RNA) where: Base-Base interactions energy: -29.402 where: short stacking energy: -21.357 Base-Backbone interact. energy: -0.959 local terms energy: -56.029489 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -79.913685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.913685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.913685 (E_RNA) where: Base-Base interactions energy: -31.596 where: short stacking energy: -21.525 Base-Backbone interact. energy: -1.551 local terms energy: -46.766908 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: 1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -207.485483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.485483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.485483 (E_RNA) where: Base-Base interactions energy: -133.030 where: short stacking energy: -58.834 Base-Backbone interact. energy: -0.919 local terms energy: -73.536373 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -15.332 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: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -207.105306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.105306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.105306 (E_RNA) where: Base-Base interactions energy: -144.647 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.389 local terms energy: -62.069492 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -208.731955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.731955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.731955 (E_RNA) where: Base-Base interactions energy: -127.785 where: short stacking energy: -61.742 Base-Backbone interact. energy: -0.718 local terms energy: -80.228748 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -11.280 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: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -154.728838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.728838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.728838 (E_RNA) where: Base-Base interactions energy: -98.789 where: short stacking energy: -49.766 Base-Backbone interact. energy: -0.015 local terms energy: -55.924568 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -176.774838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.774838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.774838 (E_RNA) where: Base-Base interactions energy: -113.827 where: short stacking energy: -56.208 Base-Backbone interact. energy: -0.439 local terms energy: -62.508587 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -15.371 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -94.469671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.469671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.469671 (E_RNA) where: Base-Base interactions energy: -34.226 where: short stacking energy: -32.663 Base-Backbone interact. energy: 0.718 local terms energy: -60.961586 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -96.783847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.783847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.783847 (E_RNA) where: Base-Base interactions energy: -36.695 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.023 local terms energy: -60.065200 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -87.740999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.740999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.740999 (E_RNA) where: Base-Base interactions energy: -32.277 where: short stacking energy: -25.120 Base-Backbone interact. energy: -0.158 local terms energy: -55.305720 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -75.803184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.803184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.803184 (E_RNA) where: Base-Base interactions energy: -22.392 where: short stacking energy: -22.492 Base-Backbone interact. energy: -0.159 local terms energy: -53.251917 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -80.559949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.559949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.559949 (E_RNA) where: Base-Base interactions energy: -43.217 where: short stacking energy: -22.234 Base-Backbone interact. energy: -0.421 local terms energy: -36.921947 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -8.111 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -221.255275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.255275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.255275 (E_RNA) where: Base-Base interactions energy: -162.309 where: short stacking energy: -58.493 Base-Backbone interact. energy: -0.072 local terms energy: -58.874470 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -193.330010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.330010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.330010 (E_RNA) where: Base-Base interactions energy: -125.504 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.009 local terms energy: -67.816951 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -206.830964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.830964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.830964 (E_RNA) where: Base-Base interactions energy: -127.330 where: short stacking energy: -70.713 Base-Backbone interact. energy: -0.034 local terms energy: -79.466551 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -19.693 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -163.926760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.926760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.926760 (E_RNA) where: Base-Base interactions energy: -95.413 where: short stacking energy: -53.762 Base-Backbone interact. energy: 1.006 local terms energy: -69.519624 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -153.467786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.467786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.467786 (E_RNA) where: Base-Base interactions energy: -88.840 where: short stacking energy: -42.312 Base-Backbone interact. energy: 0.829 local terms energy: -65.456954 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -101.551219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.551219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.551219 (E_RNA) where: Base-Base interactions energy: -43.598 where: short stacking energy: -30.409 Base-Backbone interact. energy: -0.249 local terms energy: -57.703867 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -107.531101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.531101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.531101 (E_RNA) where: Base-Base interactions energy: -46.348 where: short stacking energy: -44.473 Base-Backbone interact. energy: -0.039 local terms energy: -61.144353 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -88.393423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.393423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.393423 (E_RNA) where: Base-Base interactions energy: -43.821 where: short stacking energy: -32.611 Base-Backbone interact. energy: -0.081 local terms energy: -44.491143 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -0.142 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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -82.275423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.275423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.275423 (E_RNA) where: Base-Base interactions energy: -34.787 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.897 local terms energy: -46.591421 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -73.812346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.812346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.812346 (E_RNA) where: Base-Base interactions energy: -30.281 where: short stacking energy: -30.281 Base-Backbone interact. energy: -0.143 local terms energy: -43.388017 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -219.640669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.640669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.640669 (E_RNA) where: Base-Base interactions energy: -156.741 where: short stacking energy: -59.466 Base-Backbone interact. energy: -0.067 local terms energy: -62.832867 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -12.767 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -201.865275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.865275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.865275 (E_RNA) where: Base-Base interactions energy: -128.811 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.043 local terms energy: -73.011425 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -16.484 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -201.195189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.195189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.195189 (E_RNA) where: Base-Base interactions energy: -122.102 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.009 local terms energy: -79.083984 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -166.919230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.919230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.919230 (E_RNA) where: Base-Base interactions energy: -105.575 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.231 local terms energy: -61.113902 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -161.549256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.549256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.549256 (E_RNA) where: Base-Base interactions energy: -97.203 where: short stacking energy: -58.078 Base-Backbone interact. energy: -0.057 local terms energy: -64.289495 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -90.189443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.189443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.189443 (E_RNA) where: Base-Base interactions energy: -38.744 where: short stacking energy: -27.551 Base-Backbone interact. energy: -0.264 local terms energy: -51.181093 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -91.407634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.407634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.407634 (E_RNA) where: Base-Base interactions energy: -40.162 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.326 local terms energy: -50.919351 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -100.069675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.069675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.069675 (E_RNA) where: Base-Base interactions energy: -42.927 where: short stacking energy: -36.994 Base-Backbone interact. energy: -0.110 local terms energy: -57.033255 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -76.872121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.872121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.872121 (E_RNA) where: Base-Base interactions energy: -28.226 where: short stacking energy: -24.172 Base-Backbone interact. energy: 0.142 local terms energy: -48.788102 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -10.384 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -78.896185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.896185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.896185 (E_RNA) where: Base-Base interactions energy: -30.448 where: short stacking energy: -30.448 Base-Backbone interact. energy: -0.058 local terms energy: -48.389835 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -221.657374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.657374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.657374 (E_RNA) where: Base-Base interactions energy: -160.832 where: short stacking energy: -52.761 Base-Backbone interact. energy: -0.161 local terms energy: -60.664762 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -1.943 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -204.139686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.139686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.139686 (E_RNA) where: Base-Base interactions energy: -125.366 where: short stacking energy: -62.441 Base-Backbone interact. energy: -0.024 local terms energy: -78.748981 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -176.563335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.563335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.563335 (E_RNA) where: Base-Base interactions energy: -110.626 where: short stacking energy: -60.706 Base-Backbone interact. energy: -0.142 local terms energy: -65.795518 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -11.440 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -187.183363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.183363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.183363 (E_RNA) where: Base-Base interactions energy: -121.739 where: short stacking energy: -57.362 Base-Backbone interact. energy: 0.004 local terms energy: -65.448313 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -105.505800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.505800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.505800 (E_RNA) where: Base-Base interactions energy: -49.265 where: short stacking energy: -40.397 Base-Backbone interact. energy: -0.107 local terms energy: -56.133579 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -143.369003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.369003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.369003 (E_RNA) where: Base-Base interactions energy: -82.732 where: short stacking energy: -46.957 Base-Backbone interact. energy: -0.389 local terms energy: -60.248087 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -104.225236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.225236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.225236 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -29.851 Base-Backbone interact. energy: -0.586 local terms energy: -52.547818 where: bonds (distance) C4'-P energy: -4.967 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -81.076136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.076136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.076136 (E_RNA) where: Base-Base interactions energy: -31.547 where: short stacking energy: -24.598 Base-Backbone interact. energy: -0.369 local terms energy: -49.160668 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -88.611015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.611015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.611015 (E_RNA) where: Base-Base interactions energy: -35.516 where: short stacking energy: -26.390 Base-Backbone interact. energy: -0.641 local terms energy: -52.453934 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -77.182122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.182122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.182122 (E_RNA) where: Base-Base interactions energy: -30.476 where: short stacking energy: -24.968 Base-Backbone interact. energy: -1.121 local terms energy: -45.585403 where: bonds (distance) C4'-P energy: -9.071 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -4.078 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: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -223.114806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.114806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.114806 (E_RNA) where: Base-Base interactions energy: -154.984 where: short stacking energy: -59.176 Base-Backbone interact. energy: 1.156 local terms energy: -69.285948 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -15.625 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -178.345819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.345819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.345819 (E_RNA) where: Base-Base interactions energy: -111.079 where: short stacking energy: -48.031 Base-Backbone interact. energy: -0.088 local terms energy: -67.179249 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -208.215755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.215755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.215755 (E_RNA) where: Base-Base interactions energy: -134.227 where: short stacking energy: -69.555 Base-Backbone interact. energy: -0.001 local terms energy: -73.987751 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -21.035 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -204.746728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.746728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.746728 (E_RNA) where: Base-Base interactions energy: -139.461 where: short stacking energy: -64.859 Base-Backbone interact. energy: 0.805 local terms energy: -66.091291 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -97.953389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.953389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.953389 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -42.307 Base-Backbone interact. energy: 1.108 local terms energy: -56.754826 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -99.423766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.423766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.423766 (E_RNA) where: Base-Base interactions energy: -45.584 where: short stacking energy: -45.584 Base-Backbone interact. energy: -0.034 local terms energy: -53.805923 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -96.799412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.799412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.799412 (E_RNA) where: Base-Base interactions energy: -42.589 where: short stacking energy: -28.201 Base-Backbone interact. energy: -0.470 local terms energy: -53.740750 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -86.367011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.367011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.367011 (E_RNA) where: Base-Base interactions energy: -30.233 where: short stacking energy: -27.495 Base-Backbone interact. energy: -0.578 local terms energy: -55.555633 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -84.628419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.628419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.628419 (E_RNA) where: Base-Base interactions energy: -39.586 where: short stacking energy: -29.178 Base-Backbone interact. energy: -0.259 local terms energy: -44.783538 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -72.644361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.644361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.644361 (E_RNA) where: Base-Base interactions energy: -34.159 where: short stacking energy: -27.907 Base-Backbone interact. energy: -0.486 local terms energy: -37.999502 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: 2.586 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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -218.434244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.434244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.434244 (E_RNA) where: Base-Base interactions energy: -145.188 where: short stacking energy: -64.570 Base-Backbone interact. energy: -0.568 local terms energy: -72.678369 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -188.875186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.875186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.875186 (E_RNA) where: Base-Base interactions energy: -122.984 where: short stacking energy: -63.519 Base-Backbone interact. energy: -0.098 local terms energy: -65.793306 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -15.662 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -196.788841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.788841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.788841 (E_RNA) where: Base-Base interactions energy: -125.352 where: short stacking energy: -55.605 Base-Backbone interact. energy: -0.000 local terms energy: -71.436707 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -174.014107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.014107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.014107 (E_RNA) where: Base-Base interactions energy: -110.849 where: short stacking energy: -52.719 Base-Backbone interact. energy: -0.050 local terms energy: -63.115435 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -8.748 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -104.823085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.823085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.823085 (E_RNA) where: Base-Base interactions energy: -42.484 where: short stacking energy: -42.484 Base-Backbone interact. energy: -0.302 local terms energy: -62.037585 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -131.217561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.217561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.217561 (E_RNA) where: Base-Base interactions energy: -71.505 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.897 local terms energy: -58.815240 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -84.502701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.502701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.502701 (E_RNA) where: Base-Base interactions energy: -29.219 where: short stacking energy: -28.135 Base-Backbone interact. energy: -0.048 local terms energy: -55.236570 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -3.330 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -91.621342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.621342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.621342 (E_RNA) where: Base-Base interactions energy: -36.386 where: short stacking energy: -34.639 Base-Backbone interact. energy: -0.001 local terms energy: -55.234882 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -80.920011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.920011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.920011 (E_RNA) where: Base-Base interactions energy: -34.728 where: short stacking energy: -32.649 Base-Backbone interact. energy: 1.888 local terms energy: -48.079690 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -9.422 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -72.418327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.418327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.418327 (E_RNA) where: Base-Base interactions energy: -21.690 where: short stacking energy: -21.690 Base-Backbone interact. energy: 0.600 local terms energy: -51.328270 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: 0.141 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: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -217.240742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.240742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.240742 (E_RNA) where: Base-Base interactions energy: -150.480 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.219 local terms energy: -66.541475 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -217.833324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.833324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.833324 (E_RNA) where: Base-Base interactions energy: -140.356 where: short stacking energy: -73.649 Base-Backbone interact. energy: -0.032 local terms energy: -77.445171 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -186.769456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.769456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.769456 (E_RNA) where: Base-Base interactions energy: -118.860 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.030 local terms energy: -67.879381 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -16.130 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -187.098228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.098228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.098228 (E_RNA) where: Base-Base interactions energy: -117.951 where: short stacking energy: -52.440 Base-Backbone interact. energy: -0.118 local terms energy: -69.029244 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -12.320 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -99.373238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.373238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.373238 (E_RNA) where: Base-Base interactions energy: -48.059 where: short stacking energy: -37.587 Base-Backbone interact. energy: -0.178 local terms energy: -51.136021 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -2.730 tors. eta vs tors. theta energy: -5.391 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: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -95.469969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.469969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.469969 (E_RNA) where: Base-Base interactions energy: -32.594 where: short stacking energy: -30.603 Base-Backbone interact. energy: -0.011 local terms energy: -62.865390 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -95.052127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.052127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.052127 (E_RNA) where: Base-Base interactions energy: -44.524 where: short stacking energy: -43.291 Base-Backbone interact. energy: -0.001 local terms energy: -50.526460 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -8.044 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: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -75.078238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.078238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.078238 (E_RNA) where: Base-Base interactions energy: -22.101 where: short stacking energy: -14.972 Base-Backbone interact. energy: -0.258 local terms energy: -52.719249 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -8.031 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -88.813642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.813642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.813642 (E_RNA) where: Base-Base interactions energy: -36.982 where: short stacking energy: -28.885 Base-Backbone interact. energy: -0.151 local terms energy: -51.680427 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -81.726368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.726368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.726368 (E_RNA) where: Base-Base interactions energy: -31.985 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.269 local terms energy: -49.472062 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -221.462401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.462401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.462401 (E_RNA) where: Base-Base interactions energy: -141.999 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.015 local terms energy: -79.448009 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -220.671842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.671842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.671842 (E_RNA) where: Base-Base interactions energy: -151.474 where: short stacking energy: -57.511 Base-Backbone interact. energy: -0.210 local terms energy: -68.988032 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -16.848 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -197.821241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.821241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.821241 (E_RNA) where: Base-Base interactions energy: -121.255 where: short stacking energy: -56.975 Base-Backbone interact. energy: -0.052 local terms energy: -76.514503 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -181.593957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.593957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.593957 (E_RNA) where: Base-Base interactions energy: -119.381 where: short stacking energy: -52.055 Base-Backbone interact. energy: -0.064 local terms energy: -62.148673 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -13.706 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -100.640567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.640567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.640567 (E_RNA) where: Base-Base interactions energy: -44.805 where: short stacking energy: -43.760 Base-Backbone interact. energy: -0.235 local terms energy: -55.601006 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -88.293660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.293660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.293660 (E_RNA) where: Base-Base interactions energy: -45.958 where: short stacking energy: -29.499 Base-Backbone interact. energy: -0.256 local terms energy: -42.079545 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: 3.137 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: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -132.745921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.745921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.745921 (E_RNA) where: Base-Base interactions energy: -77.206 where: short stacking energy: -41.617 Base-Backbone interact. energy: 1.191 local terms energy: -56.731367 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -86.916316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.916316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.916316 (E_RNA) where: Base-Base interactions energy: -37.584 where: short stacking energy: -18.761 Base-Backbone interact. energy: -1.083 local terms energy: -48.250177 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -79.853427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.853427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.853427 (E_RNA) where: Base-Base interactions energy: -33.696 where: short stacking energy: -33.696 Base-Backbone interact. energy: 0.325 local terms energy: -46.483282 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -1.385 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -69.359423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.359423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.359423 (E_RNA) where: Base-Base interactions energy: -28.534 where: short stacking energy: -27.696 Base-Backbone interact. energy: -0.070 local terms energy: -40.755511 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -3.146 tors. eta vs tors. theta energy: -2.039 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: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -216.142038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.142038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.142038 (E_RNA) where: Base-Base interactions energy: -134.611 where: short stacking energy: -68.942 Base-Backbone interact. energy: -0.090 local terms energy: -81.440817 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -208.327121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.327121 (E_RNA) where: Base-Base interactions energy: -141.670 where: short stacking energy: -57.932 Base-Backbone interact. energy: -0.336 local terms energy: -66.321024 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -190.644650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.644650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.644650 (E_RNA) where: Base-Base interactions energy: -124.133 where: short stacking energy: -50.516 Base-Backbone interact. energy: -0.291 local terms energy: -66.221182 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -13.250 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -183.960209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.960209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.960209 (E_RNA) where: Base-Base interactions energy: -111.031 where: short stacking energy: -50.925 Base-Backbone interact. energy: -0.992 local terms energy: -71.937573 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -107.854838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.854838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.854838 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -47.753 Base-Backbone interact. energy: -0.101 local terms energy: -60.600501 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -122.802216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.802216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.802216 (E_RNA) where: Base-Base interactions energy: -62.436 where: short stacking energy: -41.247 Base-Backbone interact. energy: -0.390 local terms energy: -59.975638 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -102.304022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.304022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.304022 (E_RNA) where: Base-Base interactions energy: -40.283 where: short stacking energy: -30.006 Base-Backbone interact. energy: -0.116 local terms energy: -61.904554 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -80.084353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.084353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.084353 (E_RNA) where: Base-Base interactions energy: -29.081 where: short stacking energy: -27.088 Base-Backbone interact. energy: -0.282 local terms energy: -50.721471 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -83.896946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.896946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.896946 (E_RNA) where: Base-Base interactions energy: -35.063 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.117 local terms energy: -48.717563 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -71.889815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.889815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.889815 (E_RNA) where: Base-Base interactions energy: -17.111 where: short stacking energy: -13.813 Base-Backbone interact. energy: -0.238 local terms energy: -54.541214 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: 0.542 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: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -219.074750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.074750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.074750 (E_RNA) where: Base-Base interactions energy: -151.985 where: short stacking energy: -53.844 Base-Backbone interact. energy: 0.716 local terms energy: -67.805710 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -220.035967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.035967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.035967 (E_RNA) where: Base-Base interactions energy: -134.858 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.205 local terms energy: -84.973567 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -190.786077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.786077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.786077 (E_RNA) where: Base-Base interactions energy: -117.114 where: short stacking energy: -55.214 Base-Backbone interact. energy: -0.107 local terms energy: -73.564545 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -168.150317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.150317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.150317 (E_RNA) where: Base-Base interactions energy: -101.257 where: short stacking energy: -48.778 Base-Backbone interact. energy: 0.282 local terms energy: -67.175884 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -123.945030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.945030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.945030 (E_RNA) where: Base-Base interactions energy: -68.268 where: short stacking energy: -28.104 Base-Backbone interact. energy: -0.368 local terms energy: -55.308611 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -2.224 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: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -108.984417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.984417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.984417 (E_RNA) where: Base-Base interactions energy: -51.590 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.008 local terms energy: -57.386973 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -90.915112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.915112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.915112 (E_RNA) where: Base-Base interactions energy: -38.771 where: short stacking energy: -34.297 Base-Backbone interact. energy: -0.240 local terms energy: -51.903821 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -92.379054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.379054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.379054 (E_RNA) where: Base-Base interactions energy: -48.159 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.140 local terms energy: -44.079739 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -80.414682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.414682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.414682 (E_RNA) where: Base-Base interactions energy: -31.056 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.127 local terms energy: -49.232194 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -7.556 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -79.728733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.728733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.728733 (E_RNA) where: Base-Base interactions energy: -34.377 where: short stacking energy: -21.996 Base-Backbone interact. energy: -0.244 local terms energy: -45.107834 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -213.211907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.211907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.211907 (E_RNA) where: Base-Base interactions energy: -142.406 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.084 local terms energy: -70.721490 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -19.654 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: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -214.185441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.185441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.185441 (E_RNA) where: Base-Base interactions energy: -137.275 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.435 local terms energy: -76.475798 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -214.407516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.407516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.407516 (E_RNA) where: Base-Base interactions energy: -142.306 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.000 local terms energy: -72.100803 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -17.963 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -174.555439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.555439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.555439 (E_RNA) where: Base-Base interactions energy: -110.022 where: short stacking energy: -49.018 Base-Backbone interact. energy: -0.331 local terms energy: -64.202085 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -9.930 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -155.521117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.521117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.521117 (E_RNA) where: Base-Base interactions energy: -93.595 where: short stacking energy: -44.097 Base-Backbone interact. energy: 0.056 local terms energy: -61.982421 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -106.086715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.086715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.086715 (E_RNA) where: Base-Base interactions energy: -51.464 where: short stacking energy: -41.092 Base-Backbone interact. energy: 0.189 local terms energy: -54.811079 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -98.092444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.092444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.092444 (E_RNA) where: Base-Base interactions energy: -41.356 where: short stacking energy: -36.749 Base-Backbone interact. energy: -0.559 local terms energy: -56.177287 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -88.597808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.597808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.597808 (E_RNA) where: Base-Base interactions energy: -31.757 where: short stacking energy: -31.757 Base-Backbone interact. energy: -0.482 local terms energy: -56.358810 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -7.867 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: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -80.828662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.828662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.828662 (E_RNA) where: Base-Base interactions energy: -27.436 where: short stacking energy: -27.436 Base-Backbone interact. energy: -0.095 local terms energy: -53.296939 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -3.599 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -78.028465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.028465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.028465 (E_RNA) where: Base-Base interactions energy: -25.046 where: short stacking energy: -23.431 Base-Backbone interact. energy: -0.010 local terms energy: -52.972204 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -216.362398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.362398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.362398 (E_RNA) where: Base-Base interactions energy: -141.900 where: short stacking energy: -50.096 Base-Backbone interact. energy: -0.095 local terms energy: -74.367645 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -13.855 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: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -210.449523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.449523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.449523 (E_RNA) where: Base-Base interactions energy: -137.311 where: short stacking energy: -73.113 Base-Backbone interact. energy: -0.097 local terms energy: -73.042107 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -199.055213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.055213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.055213 (E_RNA) where: Base-Base interactions energy: -122.643 where: short stacking energy: -61.727 Base-Backbone interact. energy: -0.263 local terms energy: -76.149334 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -180.569765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.569765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.569765 (E_RNA) where: Base-Base interactions energy: -119.577 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.053 local terms energy: -60.939975 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -174.149845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.149845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.149845 (E_RNA) where: Base-Base interactions energy: -112.281 where: short stacking energy: -44.064 Base-Backbone interact. energy: -0.125 local terms energy: -61.744621 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -93.065986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.065986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.065986 (E_RNA) where: Base-Base interactions energy: -35.770 where: short stacking energy: -35.770 Base-Backbone interact. energy: -0.026 local terms energy: -57.270013 where: bonds (distance) C4'-P energy: -8.353 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -96.676634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.676634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.676634 (E_RNA) where: Base-Base interactions energy: -38.510 where: short stacking energy: -38.510 Base-Backbone interact. energy: -0.011 local terms energy: -58.156400 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -89.158628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.158628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.158628 (E_RNA) where: Base-Base interactions energy: -33.986 where: short stacking energy: -33.986 Base-Backbone interact. energy: -0.056 local terms energy: -55.115871 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -89.933486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.933486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.933486 (E_RNA) where: Base-Base interactions energy: -39.389 where: short stacking energy: -37.162 Base-Backbone interact. energy: -0.118 local terms energy: -50.426119 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -4.737 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -83.104058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.104058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.104058 (E_RNA) where: Base-Base interactions energy: -37.621 where: short stacking energy: -32.115 Base-Backbone interact. energy: -0.056 local terms energy: -45.427369 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -8.892 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -211.483765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.483765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.483765 (E_RNA) where: Base-Base interactions energy: -144.913 where: short stacking energy: -59.510 Base-Backbone interact. energy: -0.209 local terms energy: -66.362220 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -208.106856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.106856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.106856 (E_RNA) where: Base-Base interactions energy: -143.750 where: short stacking energy: -58.446 Base-Backbone interact. energy: -0.051 local terms energy: -64.305473 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -3.951 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -193.121965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.121965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.121965 (E_RNA) where: Base-Base interactions energy: -125.672 where: short stacking energy: -62.375 Base-Backbone interact. energy: -0.962 local terms energy: -66.487837 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -13.715 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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -199.634493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.634493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.634493 (E_RNA) where: Base-Base interactions energy: -123.769 where: short stacking energy: -57.944 Base-Backbone interact. energy: 0.221 local terms energy: -76.086650 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -162.957898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.957898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.957898 (E_RNA) where: Base-Base interactions energy: -100.145 where: short stacking energy: -44.342 Base-Backbone interact. energy: -0.292 local terms energy: -62.521322 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -103.606280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.606280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.606280 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -35.165 Base-Backbone interact. energy: -0.070 local terms energy: -58.178209 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -89.698062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.698062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.698062 (E_RNA) where: Base-Base interactions energy: -30.384 where: short stacking energy: -30.527 Base-Backbone interact. energy: 0.266 local terms energy: -59.579913 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -86.253725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.253725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.253725 (E_RNA) where: Base-Base interactions energy: -42.184 where: short stacking energy: -40.099 Base-Backbone interact. energy: -2.165 local terms energy: -41.904578 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -4.914 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -4.891 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -87.001342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.001342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.001342 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -26.348 Base-Backbone interact. energy: -0.176 local terms energy: -56.171285 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -4.632 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -68.224031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.224031 (E_RNA) where: Base-Base interactions energy: -26.668 where: short stacking energy: -11.569 Base-Backbone interact. energy: -1.114 local terms energy: -40.442252 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: 8.029 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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -220.107683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.107683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.107683 (E_RNA) where: Base-Base interactions energy: -151.506 where: short stacking energy: -52.247 Base-Backbone interact. energy: -0.091 local terms energy: -68.511417 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -15.503 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -206.835140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.835140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.835140 (E_RNA) where: Base-Base interactions energy: -136.271 where: short stacking energy: -63.880 Base-Backbone interact. energy: -0.005 local terms energy: -70.559720 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -16.560 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -189.735404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.735404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.735404 (E_RNA) where: Base-Base interactions energy: -117.302 where: short stacking energy: -55.987 Base-Backbone interact. energy: -0.241 local terms energy: -72.192510 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -191.638248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.638248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.638248 (E_RNA) where: Base-Base interactions energy: -113.366 where: short stacking energy: -59.770 Base-Backbone interact. energy: -0.221 local terms energy: -78.051567 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -160.656979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.656979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.656979 (E_RNA) where: Base-Base interactions energy: -96.818 where: short stacking energy: -42.116 Base-Backbone interact. energy: -0.031 local terms energy: -63.808371 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -101.813891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.813891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.813891 (E_RNA) where: Base-Base interactions energy: -40.825 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.017 local terms energy: -60.971820 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -11.832 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -138.096972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.096972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.096972 (E_RNA) where: Base-Base interactions energy: -97.128 where: short stacking energy: -40.606 Base-Backbone interact. energy: 1.144 local terms energy: -42.112839 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -80.491780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.491780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.491780 (E_RNA) where: Base-Base interactions energy: -27.653 where: short stacking energy: -26.842 Base-Backbone interact. energy: -0.087 local terms energy: -52.751256 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -93.159371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.159371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.159371 (E_RNA) where: Base-Base interactions energy: -41.662 where: short stacking energy: -22.470 Base-Backbone interact. energy: 0.261 local terms energy: -51.757449 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: 0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -84.859414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.859414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.859414 (E_RNA) where: Base-Base interactions energy: -37.731 where: short stacking energy: -31.343 Base-Backbone interact. energy: 0.305 local terms energy: -47.433302 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: 1.223 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: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -213.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.076943 (E_RNA) where: Base-Base interactions energy: -140.147 where: short stacking energy: -59.376 Base-Backbone interact. energy: 0.252 local terms energy: -73.182062 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -211.151981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.151981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.151981 (E_RNA) where: Base-Base interactions energy: -138.686 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.077 local terms energy: -72.388737 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -174.952588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.952588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.952588 (E_RNA) where: Base-Base interactions energy: -104.612 where: short stacking energy: -50.979 Base-Backbone interact. energy: -0.045 local terms energy: -70.295963 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -167.082531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.082531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.082531 (E_RNA) where: Base-Base interactions energy: -100.493 where: short stacking energy: -54.141 Base-Backbone interact. energy: -0.172 local terms energy: -66.417489 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -177.450762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.450762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.450762 (E_RNA) where: Base-Base interactions energy: -108.322 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.080 local terms energy: -69.048730 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -152.671015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.671015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.671015 (E_RNA) where: Base-Base interactions energy: -101.634 where: short stacking energy: -52.289 Base-Backbone interact. energy: -0.693 local terms energy: -50.344522 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -105.904638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.904638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.904638 (E_RNA) where: Base-Base interactions energy: -50.238 where: short stacking energy: -27.815 Base-Backbone interact. energy: -0.118 local terms energy: -55.548970 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -2.619 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: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -88.442109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.442109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.442109 (E_RNA) where: Base-Base interactions energy: -39.871 where: short stacking energy: -27.242 Base-Backbone interact. energy: 0.358 local terms energy: -48.929445 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -11.555 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: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -76.821727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.821727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.821727 (E_RNA) where: Base-Base interactions energy: -31.850 where: short stacking energy: -28.925 Base-Backbone interact. energy: -0.144 local terms energy: -44.827748 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -0.801 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -82.610321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.610321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.610321 (E_RNA) where: Base-Base interactions energy: -38.566 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.657 local terms energy: -43.387260 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -2.919 tors. eta vs tors. theta energy: 0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -209.177237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.177237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.177237 (E_RNA) where: Base-Base interactions energy: -135.229 where: short stacking energy: -61.595 Base-Backbone interact. energy: -0.102 local terms energy: -73.845709 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -211.057274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.057274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.057274 (E_RNA) where: Base-Base interactions energy: -145.199 where: short stacking energy: -63.301 Base-Backbone interact. energy: -0.315 local terms energy: -65.542555 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -170.247020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.247020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.247020 (E_RNA) where: Base-Base interactions energy: -102.928 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.241 local terms energy: -67.078182 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -191.752455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.752455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.752455 (E_RNA) where: Base-Base interactions energy: -122.575 where: short stacking energy: -55.059 Base-Backbone interact. energy: -0.716 local terms energy: -68.461853 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -183.760276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.760276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.760276 (E_RNA) where: Base-Base interactions energy: -121.151 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.149 local terms energy: -62.460527 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -11.083 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -15.840 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -117.838912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.838912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.838912 (E_RNA) where: Base-Base interactions energy: -54.673 where: short stacking energy: -37.698 Base-Backbone interact. energy: -0.407 local terms energy: -62.758892 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -87.657536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.657536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.657536 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -36.134 Base-Backbone interact. energy: -0.266 local terms energy: -50.015591 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -9.718 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -110.909128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.909128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.909128 (E_RNA) where: Base-Base interactions energy: -53.999 where: short stacking energy: -29.984 Base-Backbone interact. energy: -0.207 local terms energy: -56.702696 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -9.968 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -83.148690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.148690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.148690 (E_RNA) where: Base-Base interactions energy: -41.359 where: short stacking energy: -14.577 Base-Backbone interact. energy: 0.714 local terms energy: -42.503387 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: 2.417 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: 142 Temperature: 1.350000 Total energy: -79.739266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.739266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.739266 (E_RNA) where: Base-Base interactions energy: -32.303 where: short stacking energy: -29.871 Base-Backbone interact. energy: -0.097 local terms energy: -47.339252 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -3.059 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -211.868289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.868289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.868289 (E_RNA) where: Base-Base interactions energy: -140.609 where: short stacking energy: -61.553 Base-Backbone interact. energy: 0.149 local terms energy: -71.407859 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -212.423328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.423328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.423328 (E_RNA) where: Base-Base interactions energy: -140.436 where: short stacking energy: -60.699 Base-Backbone interact. energy: -1.448 local terms energy: -70.539460 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -167.514946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.514946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.514946 (E_RNA) where: Base-Base interactions energy: -101.956 where: short stacking energy: -47.369 Base-Backbone interact. energy: 0.158 local terms energy: -65.716204 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -184.716656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.716656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.716656 (E_RNA) where: Base-Base interactions energy: -116.082 where: short stacking energy: -52.321 Base-Backbone interact. energy: -0.600 local terms energy: -68.035351 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -167.658606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.658606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.658606 (E_RNA) where: Base-Base interactions energy: -104.117 where: short stacking energy: -52.552 Base-Backbone interact. energy: -0.309 local terms energy: -63.232158 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -14.378 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: 143 Temperature: 1.150000 Total energy: -92.499911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.499911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.499911 (E_RNA) where: Base-Base interactions energy: -45.360 where: short stacking energy: -44.654 Base-Backbone interact. energy: -0.063 local terms energy: -47.076487 where: bonds (distance) C4'-P energy: -8.326 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -102.724698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.724698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.724698 (E_RNA) where: Base-Base interactions energy: -48.967 where: short stacking energy: -32.963 Base-Backbone interact. energy: -0.292 local terms energy: -53.466033 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -95.574690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.574690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.574690 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -34.671 Base-Backbone interact. energy: -0.237 local terms energy: -60.666113 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -11.446 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -87.321163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.321163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.321163 (E_RNA) where: Base-Base interactions energy: -34.150 where: short stacking energy: -33.707 Base-Backbone interact. energy: 0.662 local terms energy: -53.832997 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -76.299201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.299201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.299201 (E_RNA) where: Base-Base interactions energy: -29.314 where: short stacking energy: -29.314 Base-Backbone interact. energy: -0.006 local terms energy: -46.978511 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -7.729 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -218.707444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.707444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.707444 (E_RNA) where: Base-Base interactions energy: -156.952 where: short stacking energy: -61.306 Base-Backbone interact. energy: 0.731 local terms energy: -62.486212 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -9.971 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -211.275789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.275789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.275789 (E_RNA) where: Base-Base interactions energy: -145.856 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.103 local terms energy: -65.317276 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -9.864 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -18.886 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -172.244954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.244954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.244954 (E_RNA) where: Base-Base interactions energy: -108.093 where: short stacking energy: -50.326 Base-Backbone interact. energy: 0.691 local terms energy: -64.843247 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -173.775625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.775625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.775625 (E_RNA) where: Base-Base interactions energy: -118.845 where: short stacking energy: -53.006 Base-Backbone interact. energy: -1.082 local terms energy: -53.848699 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -175.765418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.765418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.765418 (E_RNA) where: Base-Base interactions energy: -110.809 where: short stacking energy: -49.608 Base-Backbone interact. energy: -0.088 local terms energy: -64.868556 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -13.184 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: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -92.689384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.689384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.689384 (E_RNA) where: Base-Base interactions energy: -38.389 where: short stacking energy: -37.390 Base-Backbone interact. energy: -0.109 local terms energy: -54.191058 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -92.367170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.367170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.367170 (E_RNA) where: Base-Base interactions energy: -39.232 where: short stacking energy: -39.200 Base-Backbone interact. energy: -0.141 local terms energy: -52.994488 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -86.682004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.682004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.682004 (E_RNA) where: Base-Base interactions energy: -34.123 where: short stacking energy: -32.221 Base-Backbone interact. energy: 0.085 local terms energy: -52.644677 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: 0.633 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: 144 Temperature: 1.300000 Total energy: -99.170335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.170335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.170335 (E_RNA) where: Base-Base interactions energy: -47.867 where: short stacking energy: -41.313 Base-Backbone interact. energy: -0.743 local terms energy: -50.560762 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -73.783841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.783841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.783841 (E_RNA) where: Base-Base interactions energy: -34.456 where: short stacking energy: -34.456 Base-Backbone interact. energy: -0.016 local terms energy: -39.311985 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: 1.457 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -221.474947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.474947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.474947 (E_RNA) where: Base-Base interactions energy: -149.726 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.087 local terms energy: -71.662312 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -191.835102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.835102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.835102 (E_RNA) where: Base-Base interactions energy: -118.139 where: short stacking energy: -70.123 Base-Backbone interact. energy: 0.642 local terms energy: -74.337818 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -191.997613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.997613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.997613 (E_RNA) where: Base-Base interactions energy: -122.746 where: short stacking energy: -57.579 Base-Backbone interact. energy: -0.054 local terms energy: -69.198008 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -17.611 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: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -185.842781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.842781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.842781 (E_RNA) where: Base-Base interactions energy: -121.238 where: short stacking energy: -49.365 Base-Backbone interact. energy: -0.023 local terms energy: -64.581396 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -15.262 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: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -168.309076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.309076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.309076 (E_RNA) where: Base-Base interactions energy: -109.186 where: short stacking energy: -53.363 Base-Backbone interact. energy: -0.221 local terms energy: -58.902782 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -9.625 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: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -102.242990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.242990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.242990 (E_RNA) where: Base-Base interactions energy: -41.832 where: short stacking energy: -40.382 Base-Backbone interact. energy: -0.762 local terms energy: -59.649549 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -12.591 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -90.948473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.948473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.948473 (E_RNA) where: Base-Base interactions energy: -31.424 where: short stacking energy: -23.148 Base-Backbone interact. energy: -1.807 local terms energy: -57.717758 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -91.033182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.033182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.033182 (E_RNA) where: Base-Base interactions energy: -40.107 where: short stacking energy: -35.534 Base-Backbone interact. energy: -1.391 local terms energy: -49.534810 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -2.082 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: 145 Temperature: 1.300000 Total energy: -76.395250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.395250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.395250 (E_RNA) where: Base-Base interactions energy: -24.362 where: short stacking energy: -11.222 Base-Backbone interact. energy: 0.684 local terms energy: -52.717392 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -10.640 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -64.876400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.876400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.876400 (E_RNA) where: Base-Base interactions energy: -20.308 where: short stacking energy: -19.664 Base-Backbone interact. energy: -0.530 local terms energy: -44.038761 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -203.326665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.326665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.326665 (E_RNA) where: Base-Base interactions energy: -121.810 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.002 local terms energy: -81.514658 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -222.935212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.935212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.935212 (E_RNA) where: Base-Base interactions energy: -154.048 where: short stacking energy: -56.291 Base-Backbone interact. energy: 0.028 local terms energy: -68.915629 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -204.447083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.447083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.447083 (E_RNA) where: Base-Base interactions energy: -132.067 where: short stacking energy: -64.083 Base-Backbone interact. energy: -0.125 local terms energy: -72.255987 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -200.009202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.009202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.009202 (E_RNA) where: Base-Base interactions energy: -132.403 where: short stacking energy: -59.151 Base-Backbone interact. energy: -0.006 local terms energy: -67.600517 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -174.433006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.433006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.433006 (E_RNA) where: Base-Base interactions energy: -108.083 where: short stacking energy: -50.247 Base-Backbone interact. energy: 0.717 local terms energy: -67.066567 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -95.701319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.701319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.701319 (E_RNA) where: Base-Base interactions energy: -38.798 where: short stacking energy: -38.726 Base-Backbone interact. energy: 0.496 local terms energy: -57.398930 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -99.504005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.504005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.504005 (E_RNA) where: Base-Base interactions energy: -51.211 where: short stacking energy: -28.803 Base-Backbone interact. energy: -0.027 local terms energy: -48.266021 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -10.036 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -8.920 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -107.499467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.499467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.499467 (E_RNA) where: Base-Base interactions energy: -52.215 where: short stacking energy: -35.041 Base-Backbone interact. energy: -0.190 local terms energy: -55.094577 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -97.449257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.449257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.449257 (E_RNA) where: Base-Base interactions energy: -49.995 where: short stacking energy: -42.246 Base-Backbone interact. energy: -0.192 local terms energy: -47.261738 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -4.307 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -76.950921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.950921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.950921 (E_RNA) where: Base-Base interactions energy: -37.914 where: short stacking energy: -18.798 Base-Backbone interact. energy: -0.346 local terms energy: -38.690459 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -3.281 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -208.045305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.045305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.045305 (E_RNA) where: Base-Base interactions energy: -130.580 where: short stacking energy: -62.762 Base-Backbone interact. energy: 1.471 local terms energy: -78.936529 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -221.869479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.869479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.869479 (E_RNA) where: Base-Base interactions energy: -148.920 where: short stacking energy: -58.539 Base-Backbone interact. energy: -1.035 local terms energy: -71.913906 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -205.214670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.214670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.214670 (E_RNA) where: Base-Base interactions energy: -144.231 where: short stacking energy: -57.478 Base-Backbone interact. energy: 0.230 local terms energy: -61.214226 where: bonds (distance) C4'-P energy: -6.505 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -15.584 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -198.930691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.930691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.930691 (E_RNA) where: Base-Base interactions energy: -126.847 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.144 local terms energy: -71.939772 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -159.430119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.430119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.430119 (E_RNA) where: Base-Base interactions energy: -95.148 where: short stacking energy: -40.438 Base-Backbone interact. energy: -0.152 local terms energy: -64.129889 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -8.700 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -124.470035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.470035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.470035 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -47.451 Base-Backbone interact. energy: -0.040 local terms energy: -52.754706 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -93.808974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.808974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.808974 (E_RNA) where: Base-Base interactions energy: -35.572 where: short stacking energy: -30.982 Base-Backbone interact. energy: 1.496 local terms energy: -59.733181 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -94.893393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.893393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.893393 (E_RNA) where: Base-Base interactions energy: -38.439 where: short stacking energy: -34.262 Base-Backbone interact. energy: -0.069 local terms energy: -56.385969 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -84.641971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.641971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.641971 (E_RNA) where: Base-Base interactions energy: -32.552 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.055 local terms energy: -52.035097 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -74.941774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.941774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.941774 (E_RNA) where: Base-Base interactions energy: -30.324 where: short stacking energy: -21.562 Base-Backbone interact. energy: -0.508 local terms energy: -44.109395 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -4.243 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: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -214.111907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.111907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.111907 (E_RNA) where: Base-Base interactions energy: -141.816 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.221 local terms energy: -72.074712 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -18.409 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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -201.407023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.407023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.407023 (E_RNA) where: Base-Base interactions energy: -121.968 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.101 local terms energy: -79.337619 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -20.473 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -211.280473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.280473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.280473 (E_RNA) where: Base-Base interactions energy: -145.726 where: short stacking energy: -52.051 Base-Backbone interact. energy: -0.233 local terms energy: -65.320960 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -186.152914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.152914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.152914 (E_RNA) where: Base-Base interactions energy: -115.348 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.418 local terms energy: -70.387053 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -133.793224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.793224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.793224 (E_RNA) where: Base-Base interactions energy: -63.894 where: short stacking energy: -40.572 Base-Backbone interact. energy: -0.144 local terms energy: -69.755823 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -153.451783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.451783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.451783 (E_RNA) where: Base-Base interactions energy: -94.816 where: short stacking energy: -32.990 Base-Backbone interact. energy: 0.642 local terms energy: -59.278256 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -96.523332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.523332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.523332 (E_RNA) where: Base-Base interactions energy: -42.897 where: short stacking energy: -41.005 Base-Backbone interact. energy: -0.240 local terms energy: -53.387162 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -83.928974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.928974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.928974 (E_RNA) where: Base-Base interactions energy: -33.696 where: short stacking energy: -33.696 Base-Backbone interact. energy: -0.089 local terms energy: -50.143483 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -2.821 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -74.116663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.116663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.116663 (E_RNA) where: Base-Base interactions energy: -19.458 where: short stacking energy: -19.056 Base-Backbone interact. energy: -0.115 local terms energy: -54.543654 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: 0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -81.567769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.567769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.567769 (E_RNA) where: Base-Base interactions energy: -36.899 where: short stacking energy: -34.204 Base-Backbone interact. energy: -0.060 local terms energy: -44.608742 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -8.050 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -232.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.284405 (E_RNA) where: Base-Base interactions energy: -162.181 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.095 local terms energy: -70.009065 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -15.548 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -203.771775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.771775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.771775 (E_RNA) where: Base-Base interactions energy: -127.371 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.034 local terms energy: -76.367003 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -188.502621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.502621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.502621 (E_RNA) where: Base-Base interactions energy: -117.289 where: short stacking energy: -58.652 Base-Backbone interact. energy: -0.044 local terms energy: -71.169080 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -19.759 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -196.192583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.192583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.192583 (E_RNA) where: Base-Base interactions energy: -123.217 where: short stacking energy: -56.325 Base-Backbone interact. energy: -0.303 local terms energy: -72.672654 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -15.939 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: 149 Temperature: 1.100000 Total energy: -105.229470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.229470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.229470 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -42.667 Base-Backbone interact. energy: -0.225 local terms energy: -62.337965 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -98.941815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.941815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.941815 (E_RNA) where: Base-Base interactions energy: -43.921 where: short stacking energy: -41.918 Base-Backbone interact. energy: -0.190 local terms energy: -54.831316 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -151.899574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.899574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.899574 (E_RNA) where: Base-Base interactions energy: -93.957 where: short stacking energy: -34.753 Base-Backbone interact. energy: -1.104 local terms energy: -56.838028 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -81.508495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.508495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.508495 (E_RNA) where: Base-Base interactions energy: -30.001 where: short stacking energy: -22.323 Base-Backbone interact. energy: -0.175 local terms energy: -51.332963 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -4.773 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -87.621424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.621424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.621424 (E_RNA) where: Base-Base interactions energy: -36.797 where: short stacking energy: -31.273 Base-Backbone interact. energy: 0.288 local terms energy: -51.112232 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -76.370919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.370919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.370919 (E_RNA) where: Base-Base interactions energy: -27.309 where: short stacking energy: -23.935 Base-Backbone interact. energy: -0.007 local terms energy: -49.054638 where: bonds (distance) C4'-P energy: -8.002 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -233.430330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.430330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.430330 (E_RNA) where: Base-Base interactions energy: -159.277 where: short stacking energy: -56.205 Base-Backbone interact. energy: -0.207 local terms energy: -73.947136 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -10.340 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -202.018183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.018183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.018183 (E_RNA) where: Base-Base interactions energy: -125.576 where: short stacking energy: -59.417 Base-Backbone interact. energy: -0.338 local terms energy: -76.103406 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -191.748605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.748605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.748605 (E_RNA) where: Base-Base interactions energy: -129.783 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.025 local terms energy: -61.940365 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -14.759 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: 150 Temperature: 1.050000 Total energy: -179.728768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.728768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.728768 (E_RNA) where: Base-Base interactions energy: -114.514 where: short stacking energy: -60.488 Base-Backbone interact. energy: 1.701 local terms energy: -66.916115 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -15.861 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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -140.834950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.834950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.834950 (E_RNA) where: Base-Base interactions energy: -77.576 where: short stacking energy: -50.960 Base-Backbone interact. energy: -1.552 local terms energy: -61.707303 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -94.090325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.090325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.090325 (E_RNA) where: Base-Base interactions energy: -42.023 where: short stacking energy: -38.693 Base-Backbone interact. energy: -0.042 local terms energy: -52.024538 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -7.450 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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -113.313455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.313455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.313455 (E_RNA) where: Base-Base interactions energy: -58.315 where: short stacking energy: -31.219 Base-Backbone interact. energy: 0.088 local terms energy: -55.086574 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -96.607564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.607564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.607564 (E_RNA) where: Base-Base interactions energy: -50.166 where: short stacking energy: -33.189 Base-Backbone interact. energy: -0.691 local terms energy: -45.750034 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -10.400 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -76.209129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.209129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.209129 (E_RNA) where: Base-Base interactions energy: -33.150 where: short stacking energy: -22.230 Base-Backbone interact. energy: -0.398 local terms energy: -42.660364 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: 2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -87.523240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.523240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.523240 (E_RNA) where: Base-Base interactions energy: -31.524 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.391 local terms energy: -55.607757 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -8.804 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: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -221.796174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.796174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.796174 (E_RNA) where: Base-Base interactions energy: -149.369 where: short stacking energy: -59.951 Base-Backbone interact. energy: -0.130 local terms energy: -72.297374 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -206.423054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.423054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.423054 (E_RNA) where: Base-Base interactions energy: -131.889 where: short stacking energy: -64.847 Base-Backbone interact. energy: -0.001 local terms energy: -74.533048 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -17.906 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -204.851532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.851532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.851532 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -62.119 Base-Backbone interact. energy: -0.023 local terms energy: -69.379467 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -139.363682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.363682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.363682 (E_RNA) where: Base-Base interactions energy: -71.146 where: short stacking energy: -39.164 Base-Backbone interact. energy: 1.419 local terms energy: -69.637463 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -8.642 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -173.202280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.202280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.202280 (E_RNA) where: Base-Base interactions energy: -100.511 where: short stacking energy: -51.392 Base-Backbone interact. energy: -0.108 local terms energy: -72.583557 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -105.132303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.132303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132303 (E_RNA) where: Base-Base interactions energy: -55.181 where: short stacking energy: -22.702 Base-Backbone interact. energy: -0.278 local terms energy: -49.673670 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: 1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -116.137759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.137759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.137759 (E_RNA) where: Base-Base interactions energy: -57.026 where: short stacking energy: -29.561 Base-Backbone interact. energy: -0.044 local terms energy: -59.068420 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -86.836093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.836093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.836093 (E_RNA) where: Base-Base interactions energy: -35.802 where: short stacking energy: -30.425 Base-Backbone interact. energy: -0.209 local terms energy: -50.825807 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -83.919047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.919047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.919047 (E_RNA) where: Base-Base interactions energy: -25.999 where: short stacking energy: -25.999 Base-Backbone interact. energy: -0.114 local terms energy: -57.805964 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -78.322288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.322288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.322288 (E_RNA) where: Base-Base interactions energy: -37.995 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.288 local terms energy: -40.038612 where: bonds (distance) C4'-P energy: -9.044 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: 0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -232.296835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.296835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.296835 (E_RNA) where: Base-Base interactions energy: -155.270 where: short stacking energy: -63.096 Base-Backbone interact. energy: -0.241 local terms energy: -76.786192 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -204.775552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.775552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.775552 (E_RNA) where: Base-Base interactions energy: -130.507 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.000 local terms energy: -74.268854 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -187.894623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.894623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.894623 (E_RNA) where: Base-Base interactions energy: -124.947 where: short stacking energy: -58.083 Base-Backbone interact. energy: 0.906 local terms energy: -63.852851 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -120.854643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.854643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.854643 (E_RNA) where: Base-Base interactions energy: -65.132 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.119 local terms energy: -55.602798 where: bonds (distance) C4'-P energy: -5.843 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -9.118 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -167.367065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.367065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.367065 (E_RNA) where: Base-Base interactions energy: -99.400 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.479 local terms energy: -67.488478 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -118.836093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.836093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.836093 (E_RNA) where: Base-Base interactions energy: -61.142 where: short stacking energy: -35.161 Base-Backbone interact. energy: 0.451 local terms energy: -58.144802 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -110.486531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.486531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.486531 (E_RNA) where: Base-Base interactions energy: -51.377 where: short stacking energy: -51.377 Base-Backbone interact. energy: -0.001 local terms energy: -59.108059 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -140.911815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.911815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.911815 (E_RNA) where: Base-Base interactions energy: -78.678 where: short stacking energy: -36.955 Base-Backbone interact. energy: -0.064 local terms energy: -62.169569 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -12.451 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: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -90.872315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.872315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.872315 (E_RNA) where: Base-Base interactions energy: -33.709 where: short stacking energy: -33.709 Base-Backbone interact. energy: -0.001 local terms energy: -57.162477 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -4.477 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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -82.682347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.682347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.682347 (E_RNA) where: Base-Base interactions energy: -40.489 where: short stacking energy: -27.327 Base-Backbone interact. energy: -0.124 local terms energy: -42.069373 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -219.420186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.420186 (E_RNA) where: Base-Base interactions energy: -152.219 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.404 local terms energy: -66.797257 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -213.497353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.497353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.497353 (E_RNA) where: Base-Base interactions energy: -135.889 where: short stacking energy: -66.557 Base-Backbone interact. energy: 0.833 local terms energy: -78.441382 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -205.602122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.602122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.602122 (E_RNA) where: Base-Base interactions energy: -133.219 where: short stacking energy: -67.375 Base-Backbone interact. energy: -0.018 local terms energy: -72.365306 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -170.979220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.979220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.979220 (E_RNA) where: Base-Base interactions energy: -103.073 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.235 local terms energy: -67.670990 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -14.195 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -119.952794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.952794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.952794 (E_RNA) where: Base-Base interactions energy: -71.199 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.372 local terms energy: -48.381707 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -107.881717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.881717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.881717 (E_RNA) where: Base-Base interactions energy: -55.923 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.052 local terms energy: -51.906972 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -2.486 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -117.275375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.275375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.275375 (E_RNA) where: Base-Base interactions energy: -68.326 where: short stacking energy: -35.439 Base-Backbone interact. energy: -0.205 local terms energy: -48.744871 where: bonds (distance) C4'-P energy: -8.928 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -142.095282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.095282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.095282 (E_RNA) where: Base-Base interactions energy: -82.973 where: short stacking energy: -44.133 Base-Backbone interact. energy: -0.042 local terms energy: -59.080629 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -9.974 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -78.955778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.955778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.955778 (E_RNA) where: Base-Base interactions energy: -26.853 where: short stacking energy: -26.659 Base-Backbone interact. energy: -0.030 local terms energy: -52.072352 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -5.390 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -76.977617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.977617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.977617 (E_RNA) where: Base-Base interactions energy: -25.374 where: short stacking energy: -25.374 Base-Backbone interact. energy: -0.303 local terms energy: -51.300417 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -222.747867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.747867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.747867 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -67.043 Base-Backbone interact. energy: 0.224 local terms energy: -77.281694 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -198.391239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.391239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.391239 (E_RNA) where: Base-Base interactions energy: -129.872 where: short stacking energy: -64.062 Base-Backbone interact. energy: -0.088 local terms energy: -68.430952 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -207.520016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.520016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.520016 (E_RNA) where: Base-Base interactions energy: -139.071 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.858 local terms energy: -67.590674 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -15.215 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -201.253148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.253148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.253148 (E_RNA) where: Base-Base interactions energy: -128.296 where: short stacking energy: -66.176 Base-Backbone interact. energy: 0.662 local terms energy: -73.619319 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -19.771 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: 154 Temperature: 1.100000 Total energy: -143.863271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.863271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.863271 (E_RNA) where: Base-Base interactions energy: -78.324 where: short stacking energy: -39.408 Base-Backbone interact. energy: -1.132 local terms energy: -64.407641 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -184.452784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.452784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.452784 (E_RNA) where: Base-Base interactions energy: -120.644 where: short stacking energy: -58.017 Base-Backbone interact. energy: -0.078 local terms energy: -63.730513 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -8.000 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -17.728 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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -110.058655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.058655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.058655 (E_RNA) where: Base-Base interactions energy: -58.522 where: short stacking energy: -30.563 Base-Backbone interact. energy: -0.331 local terms energy: -51.205301 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -0.640 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -90.584324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.584324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.584324 (E_RNA) where: Base-Base interactions energy: -34.723 where: short stacking energy: -29.653 Base-Backbone interact. energy: -0.124 local terms energy: -55.737111 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -79.731976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.731976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.731976 (E_RNA) where: Base-Base interactions energy: -37.549 where: short stacking energy: -31.495 Base-Backbone interact. energy: -0.149 local terms energy: -42.034027 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -1.400 tors. eta vs tors. theta energy: -4.047 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: 154 Temperature: 1.350000 Total energy: -98.430098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.430098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.430098 (E_RNA) where: Base-Base interactions energy: -54.419 where: short stacking energy: -27.521 Base-Backbone interact. energy: -0.072 local terms energy: -43.939558 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -1.608 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: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -208.870410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.870410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.870410 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -72.987 Base-Backbone interact. energy: -0.248 local terms energy: -67.292036 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -20.730 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -207.952076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.952076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.952076 (E_RNA) where: Base-Base interactions energy: -143.539 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.546 local terms energy: -63.867161 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -16.038 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -194.877396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.877396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.877396 (E_RNA) where: Base-Base interactions energy: -119.796 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.336 local terms energy: -74.745619 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -17.042 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -196.253432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.253432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.253432 (E_RNA) where: Base-Base interactions energy: -128.019 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.004 local terms energy: -68.230265 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -115.549490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.549490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.549490 (E_RNA) where: Base-Base interactions energy: -53.824 where: short stacking energy: -39.208 Base-Backbone interact. energy: -0.102 local terms energy: -61.623247 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -183.552837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.552837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.552837 (E_RNA) where: Base-Base interactions energy: -128.435 where: short stacking energy: -53.965 Base-Backbone interact. energy: -0.048 local terms energy: -55.069516 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -8.664 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -120.927315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.927315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.927315 (E_RNA) where: Base-Base interactions energy: -56.451 where: short stacking energy: -32.055 Base-Backbone interact. energy: -0.119 local terms energy: -64.357486 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -84.509249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.509249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.509249 (E_RNA) where: Base-Base interactions energy: -40.177 where: short stacking energy: -23.470 Base-Backbone interact. energy: -0.218 local terms energy: -44.113935 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: 3.716 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: 155 Temperature: 1.300000 Total energy: -85.151122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.151122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.151122 (E_RNA) where: Base-Base interactions energy: -33.059 where: short stacking energy: -26.406 Base-Backbone interact. energy: -0.116 local terms energy: -51.975995 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -2.188 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -80.420147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.420147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.420147 (E_RNA) where: Base-Base interactions energy: -36.798 where: short stacking energy: -27.909 Base-Backbone interact. energy: 0.036 local terms energy: -43.658001 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -206.017385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.017385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.017385 (E_RNA) where: Base-Base interactions energy: -126.629 where: short stacking energy: -58.105 Base-Backbone interact. energy: -0.035 local terms energy: -79.353552 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -217.569997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.569997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.569997 (E_RNA) where: Base-Base interactions energy: -145.396 where: short stacking energy: -64.224 Base-Backbone interact. energy: 0.009 local terms energy: -72.182829 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -15.035 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: 156 Temperature: 1.000000 Total energy: -196.958002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.958002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.958002 (E_RNA) where: Base-Base interactions energy: -117.225 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.101 local terms energy: -79.632384 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -199.825000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.825000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.825000 (E_RNA) where: Base-Base interactions energy: -120.305 where: short stacking energy: -58.347 Base-Backbone interact. energy: 0.294 local terms energy: -79.813724 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -18.793 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -176.667600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.667600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.667600 (E_RNA) where: Base-Base interactions energy: -110.799 where: short stacking energy: -57.063 Base-Backbone interact. energy: -0.234 local terms energy: -65.634978 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -101.397317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.397317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.397317 (E_RNA) where: Base-Base interactions energy: -38.614 where: short stacking energy: -39.014 Base-Backbone interact. energy: -0.083 local terms energy: -62.699490 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -121.390954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.390954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.390954 (E_RNA) where: Base-Base interactions energy: -70.474 where: short stacking energy: -46.809 Base-Backbone interact. energy: -0.314 local terms energy: -50.603003 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -6.345 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -96.587479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.587479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.587479 (E_RNA) where: Base-Base interactions energy: -55.491 where: short stacking energy: -26.517 Base-Backbone interact. energy: -0.163 local terms energy: -40.933750 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -6.846 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: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -81.245820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.245820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.245820 (E_RNA) where: Base-Base interactions energy: -38.741 where: short stacking energy: -27.717 Base-Backbone interact. energy: -0.338 local terms energy: -42.166773 where: bonds (distance) C4'-P energy: -8.353 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -85.165198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.165198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.165198 (E_RNA) where: Base-Base interactions energy: -34.512 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.271 local terms energy: -50.382642 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -7.889 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: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -215.599011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.599011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.599011 (E_RNA) where: Base-Base interactions energy: -152.474 where: short stacking energy: -71.713 Base-Backbone interact. energy: -0.011 local terms energy: -63.114021 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -3.077 tors. eta vs tors. theta energy: -16.491 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -206.409189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.409189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.409189 (E_RNA) where: Base-Base interactions energy: -129.606 where: short stacking energy: -55.779 Base-Backbone interact. energy: -1.265 local terms energy: -75.537529 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -190.037135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.037135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.037135 (E_RNA) where: Base-Base interactions energy: -117.292 where: short stacking energy: -57.306 Base-Backbone interact. energy: -0.485 local terms energy: -72.259836 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -18.407 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -191.493314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.493314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.493314 (E_RNA) where: Base-Base interactions energy: -120.976 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.111 local terms energy: -70.405850 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -168.885819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.885819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.885819 (E_RNA) where: Base-Base interactions energy: -103.357 where: short stacking energy: -49.884 Base-Backbone interact. energy: -0.004 local terms energy: -65.524386 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -112.599539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.599539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.599539 (E_RNA) where: Base-Base interactions energy: -54.637 where: short stacking energy: -30.972 Base-Backbone interact. energy: -1.399 local terms energy: -56.563576 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -85.927146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.927146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.927146 (E_RNA) where: Base-Base interactions energy: -31.486 where: short stacking energy: -20.854 Base-Backbone interact. energy: -0.324 local terms energy: -54.117609 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -104.171082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.171082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.171082 (E_RNA) where: Base-Base interactions energy: -57.503 where: short stacking energy: -22.525 Base-Backbone interact. energy: 0.466 local terms energy: -47.134056 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -76.849765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.849765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.849765 (E_RNA) where: Base-Base interactions energy: -27.704 where: short stacking energy: -27.704 Base-Backbone interact. energy: 0.035 local terms energy: -49.181016 where: bonds (distance) C4'-P energy: -9.198 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -72.697639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.697639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.697639 (E_RNA) where: Base-Base interactions energy: -29.187 where: short stacking energy: -29.187 Base-Backbone interact. energy: -0.194 local terms energy: -43.316449 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -6.647 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -0.269 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -211.604726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.604726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.604726 (E_RNA) where: Base-Base interactions energy: -138.405 where: short stacking energy: -62.909 Base-Backbone interact. energy: 1.292 local terms energy: -74.490851 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -20.079 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -215.012934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.012934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.012934 (E_RNA) where: Base-Base interactions energy: -146.369 where: short stacking energy: -64.231 Base-Backbone interact. energy: -0.015 local terms energy: -68.629600 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -194.624866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.624866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.624866 (E_RNA) where: Base-Base interactions energy: -121.414 where: short stacking energy: -56.080 Base-Backbone interact. energy: -1.063 local terms energy: -72.148234 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -191.350977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.350977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.350977 (E_RNA) where: Base-Base interactions energy: -129.777 where: short stacking energy: -51.932 Base-Backbone interact. energy: -0.139 local terms energy: -61.434115 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -14.149 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -145.580118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.580118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.580118 (E_RNA) where: Base-Base interactions energy: -85.193 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.150 local terms energy: -60.236891 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -13.778 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: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -155.139597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.139597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.139597 (E_RNA) where: Base-Base interactions energy: -96.291 where: short stacking energy: -45.137 Base-Backbone interact. energy: -1.620 local terms energy: -57.228499 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -90.123868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.123868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.123868 (E_RNA) where: Base-Base interactions energy: -36.867 where: short stacking energy: -30.810 Base-Backbone interact. energy: -0.723 local terms energy: -52.534020 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -1.268 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: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -86.858540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.858540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.858540 (E_RNA) where: Base-Base interactions energy: -38.348 where: short stacking energy: -30.637 Base-Backbone interact. energy: 0.939 local terms energy: -49.449250 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -87.614062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.614062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.614062 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -38.752 Base-Backbone interact. energy: 0.896 local terms energy: -49.758195 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -84.122461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.122461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.122461 (E_RNA) where: Base-Base interactions energy: -31.507 where: short stacking energy: -31.807 Base-Backbone interact. energy: 0.178 local terms energy: -52.792921 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -8.280 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -3.974 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -208.079966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.079966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.079966 (E_RNA) where: Base-Base interactions energy: -133.484 where: short stacking energy: -61.730 Base-Backbone interact. energy: -0.254 local terms energy: -74.341880 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -217.058571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.058571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.058571 (E_RNA) where: Base-Base interactions energy: -144.464 where: short stacking energy: -64.624 Base-Backbone interact. energy: -0.012 local terms energy: -72.582651 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -20.800 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -206.321667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.321667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.321667 (E_RNA) where: Base-Base interactions energy: -130.593 where: short stacking energy: -65.366 Base-Backbone interact. energy: -0.017 local terms energy: -75.711458 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -20.397 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -183.115156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.115156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.115156 (E_RNA) where: Base-Base interactions energy: -119.273 where: short stacking energy: -56.387 Base-Backbone interact. energy: -0.046 local terms energy: -63.796206 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -164.174231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.174231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.174231 (E_RNA) where: Base-Base interactions energy: -90.682 where: short stacking energy: -52.554 Base-Backbone interact. energy: -0.239 local terms energy: -73.252785 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -105.418908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.418908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.418908 (E_RNA) where: Base-Base interactions energy: -54.816 where: short stacking energy: -34.692 Base-Backbone interact. energy: -0.221 local terms energy: -50.381650 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -4.450 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -152.560500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.560500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.560500 (E_RNA) where: Base-Base interactions energy: -94.392 where: short stacking energy: -45.140 Base-Backbone interact. energy: -0.886 local terms energy: -57.282683 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -88.540062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.540062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.540062 (E_RNA) where: Base-Base interactions energy: -38.685 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.234 local terms energy: -49.620904 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -82.488698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.488698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.488698 (E_RNA) where: Base-Base interactions energy: -38.074 where: short stacking energy: -35.588 Base-Backbone interact. energy: -0.149 local terms energy: -44.266049 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -5.469 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -74.932032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.932032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.932032 (E_RNA) where: Base-Base interactions energy: -25.143 where: short stacking energy: -22.284 Base-Backbone interact. energy: -0.034 local terms energy: -49.754713 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -211.371275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.371275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.371275 (E_RNA) where: Base-Base interactions energy: -145.258 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.150 local terms energy: -65.963299 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -211.537140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.537140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.537140 (E_RNA) where: Base-Base interactions energy: -133.880 where: short stacking energy: -65.383 Base-Backbone interact. energy: 0.158 local terms energy: -77.815589 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -18.691 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -197.062450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.062450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.062450 (E_RNA) where: Base-Base interactions energy: -122.539 where: short stacking energy: -63.408 Base-Backbone interact. energy: -0.111 local terms energy: -74.412726 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -21.022 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: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -187.728525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.728525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.728525 (E_RNA) where: Base-Base interactions energy: -117.653 where: short stacking energy: -52.534 Base-Backbone interact. energy: -0.034 local terms energy: -70.041004 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -123.907125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.907125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.907125 (E_RNA) where: Base-Base interactions energy: -66.903 where: short stacking energy: -38.824 Base-Backbone interact. energy: -0.509 local terms energy: -56.495188 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -4.950 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -164.570630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.570630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.570630 (E_RNA) where: Base-Base interactions energy: -103.468 where: short stacking energy: -53.225 Base-Backbone interact. energy: -0.174 local terms energy: -60.928798 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -161.330289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.330289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.330289 (E_RNA) where: Base-Base interactions energy: -95.696 where: short stacking energy: -42.455 Base-Backbone interact. energy: -0.632 local terms energy: -65.002186 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -82.258675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.258675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.258675 (E_RNA) where: Base-Base interactions energy: -33.726 where: short stacking energy: -24.076 Base-Backbone interact. energy: -0.280 local terms energy: -48.253023 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -4.863 tors. eta vs tors. theta energy: 3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -78.601570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.601570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.601570 (E_RNA) where: Base-Base interactions energy: -29.870 where: short stacking energy: -27.545 Base-Backbone interact. energy: 0.495 local terms energy: -49.226615 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -65.878159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.878159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.878159 (E_RNA) where: Base-Base interactions energy: -14.824 where: short stacking energy: -11.950 Base-Backbone interact. energy: -1.451 local terms energy: -49.603706 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -212.589904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.589904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.589904 (E_RNA) where: Base-Base interactions energy: -134.572 where: short stacking energy: -61.073 Base-Backbone interact. energy: -0.036 local terms energy: -77.982572 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -203.292250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.292250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.292250 (E_RNA) where: Base-Base interactions energy: -133.889 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.001 local terms energy: -69.402146 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -211.115535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.115535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.115535 (E_RNA) where: Base-Base interactions energy: -133.880 where: short stacking energy: -71.978 Base-Backbone interact. energy: -0.004 local terms energy: -77.232308 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -19.695 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -196.985383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.985383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.985383 (E_RNA) where: Base-Base interactions energy: -120.195 where: short stacking energy: -62.339 Base-Backbone interact. energy: -0.011 local terms energy: -76.779535 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -16.952 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -117.493343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.493343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.493343 (E_RNA) where: Base-Base interactions energy: -50.768 where: short stacking energy: -50.234 Base-Backbone interact. energy: -0.280 local terms energy: -66.446082 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -14.748 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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -143.777260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.777260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.777260 (E_RNA) where: Base-Base interactions energy: -88.861 where: short stacking energy: -44.578 Base-Backbone interact. energy: -0.445 local terms energy: -54.470592 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -6.820 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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -142.510401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.510401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.510401 (E_RNA) where: Base-Base interactions energy: -76.403 where: short stacking energy: -37.072 Base-Backbone interact. energy: -0.241 local terms energy: -65.866575 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -100.545341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.545341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.545341 (E_RNA) where: Base-Base interactions energy: -53.388 where: short stacking energy: -25.969 Base-Backbone interact. energy: 0.113 local terms energy: -47.270176 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -1.828 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -78.145960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.145960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.145960 (E_RNA) where: Base-Base interactions energy: -32.292 where: short stacking energy: -26.136 Base-Backbone interact. energy: -0.599 local terms energy: -45.254767 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -78.481008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.481008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.481008 (E_RNA) where: Base-Base interactions energy: -30.573 where: short stacking energy: -30.573 Base-Backbone interact. energy: 0.460 local terms energy: -48.367711 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -216.976663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.976663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.976663 (E_RNA) where: Base-Base interactions energy: -141.788 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.291 local terms energy: -74.897056 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -202.079148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.079148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.079148 (E_RNA) where: Base-Base interactions energy: -123.400 where: short stacking energy: -55.124 Base-Backbone interact. energy: -0.031 local terms energy: -78.648099 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -201.522765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.522765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.522765 (E_RNA) where: Base-Base interactions energy: -132.836 where: short stacking energy: -64.031 Base-Backbone interact. energy: 0.239 local terms energy: -68.926163 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -192.022306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.022306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.022306 (E_RNA) where: Base-Base interactions energy: -117.101 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.634 local terms energy: -74.287861 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -21.492 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: 162 Temperature: 1.100000 Total energy: -177.120322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.120322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.120322 (E_RNA) where: Base-Base interactions energy: -111.409 where: short stacking energy: -59.053 Base-Backbone interact. energy: -0.476 local terms energy: -65.235508 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -117.306394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.306394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.306394 (E_RNA) where: Base-Base interactions energy: -47.521 where: short stacking energy: -47.521 Base-Backbone interact. energy: -0.002 local terms energy: -69.783063 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -92.715305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.715305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.715305 (E_RNA) where: Base-Base interactions energy: -35.023 where: short stacking energy: -22.693 Base-Backbone interact. energy: -0.367 local terms energy: -57.325802 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -4.047 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -105.023589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.023589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.023589 (E_RNA) where: Base-Base interactions energy: -51.214 where: short stacking energy: -27.024 Base-Backbone interact. energy: -0.376 local terms energy: -53.433917 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -2.635 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -81.529886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.529886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.529886 (E_RNA) where: Base-Base interactions energy: -28.107 where: short stacking energy: -27.781 Base-Backbone interact. energy: -0.150 local terms energy: -53.272379 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -6.974 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: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -81.352846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.352846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.352846 (E_RNA) where: Base-Base interactions energy: -30.510 where: short stacking energy: -21.180 Base-Backbone interact. energy: -0.643 local terms energy: -50.199204 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -225.450777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.450777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.450777 (E_RNA) where: Base-Base interactions energy: -149.810 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.075 local terms energy: -75.565455 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -195.362828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.362828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.362828 (E_RNA) where: Base-Base interactions energy: -128.695 where: short stacking energy: -59.977 Base-Backbone interact. energy: 0.986 local terms energy: -67.653978 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -15.425 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -180.213033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.213033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.213033 (E_RNA) where: Base-Base interactions energy: -112.687 where: short stacking energy: -50.351 Base-Backbone interact. energy: -0.122 local terms energy: -67.403949 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -14.914 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -193.744012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.744012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.744012 (E_RNA) where: Base-Base interactions energy: -124.560 where: short stacking energy: -58.521 Base-Backbone interact. energy: -0.006 local terms energy: -69.178115 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -185.201137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.201137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.201137 (E_RNA) where: Base-Base interactions energy: -123.861 where: short stacking energy: -54.765 Base-Backbone interact. energy: 4.242 local terms energy: -65.582851 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -112.848808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.848808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.848808 (E_RNA) where: Base-Base interactions energy: -49.876 where: short stacking energy: -37.740 Base-Backbone interact. energy: -0.039 local terms energy: -62.933647 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -90.137349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.137349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.137349 (E_RNA) where: Base-Base interactions energy: -37.103 where: short stacking energy: -36.195 Base-Backbone interact. energy: -0.388 local terms energy: -52.646437 where: bonds (distance) C4'-P energy: -8.638 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -91.387494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.387494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.387494 (E_RNA) where: Base-Base interactions energy: -39.523 where: short stacking energy: -39.523 Base-Backbone interact. energy: -0.445 local terms energy: -51.419658 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -83.598027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.598027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.598027 (E_RNA) where: Base-Base interactions energy: -37.988 where: short stacking energy: -33.675 Base-Backbone interact. energy: -0.134 local terms energy: -45.475733 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -7.000 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -71.679946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.679946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.679946 (E_RNA) where: Base-Base interactions energy: -26.216 where: short stacking energy: -23.117 Base-Backbone interact. energy: -0.148 local terms energy: -45.315941 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: 4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -216.320227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.320227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.320227 (E_RNA) where: Base-Base interactions energy: -145.748 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.112 local terms energy: -70.460064 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -21.167 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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -199.784834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.784834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.784834 (E_RNA) where: Base-Base interactions energy: -129.320 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.365 local terms energy: -70.099816 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -200.321302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.321302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.321302 (E_RNA) where: Base-Base interactions energy: -128.442 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.096 local terms energy: -71.783184 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -17.884 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -185.727920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.727920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.727920 (E_RNA) where: Base-Base interactions energy: -114.654 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.040 local terms energy: -71.033851 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -180.082116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.082116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.082116 (E_RNA) where: Base-Base interactions energy: -112.308 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.041 local terms energy: -67.733440 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -95.122232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.122232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.122232 (E_RNA) where: Base-Base interactions energy: -39.407 where: short stacking energy: -36.318 Base-Backbone interact. energy: 1.298 local terms energy: -57.012640 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -7.148 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -90.129490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.129490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.129490 (E_RNA) where: Base-Base interactions energy: -36.632 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.307 local terms energy: -53.190072 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -81.201284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.201284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.201284 (E_RNA) where: Base-Base interactions energy: -26.340 where: short stacking energy: -26.340 Base-Backbone interact. energy: -0.080 local terms energy: -54.780897 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -82.493783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.493783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.493783 (E_RNA) where: Base-Base interactions energy: -31.825 where: short stacking energy: -30.053 Base-Backbone interact. energy: -0.300 local terms energy: -50.369003 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -7.521 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -74.700682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.700682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.700682 (E_RNA) where: Base-Base interactions energy: -32.649 where: short stacking energy: -21.142 Base-Backbone interact. energy: -0.248 local terms energy: -41.803344 where: bonds (distance) C4'-P energy: -5.594 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -8.946 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -220.646224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.646224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.646224 (E_RNA) where: Base-Base interactions energy: -149.455 where: short stacking energy: -67.856 Base-Backbone interact. energy: -0.320 local terms energy: -70.871598 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -202.255289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.255289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.255289 (E_RNA) where: Base-Base interactions energy: -130.117 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.190 local terms energy: -71.948427 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -194.206216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.206216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.206216 (E_RNA) where: Base-Base interactions energy: -132.348 where: short stacking energy: -57.611 Base-Backbone interact. energy: 0.786 local terms energy: -62.644170 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -15.390 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: 165 Temperature: 1.050000 Total energy: -175.139198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.139198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.139198 (E_RNA) where: Base-Base interactions energy: -104.947 where: short stacking energy: -56.237 Base-Backbone interact. energy: -0.720 local terms energy: -69.472440 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -165.962229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.962229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.962229 (E_RNA) where: Base-Base interactions energy: -107.544 where: short stacking energy: -49.664 Base-Backbone interact. energy: -0.420 local terms energy: -57.998161 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -6.934 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: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -101.799271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.799271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.799271 (E_RNA) where: Base-Base interactions energy: -41.876 where: short stacking energy: -41.876 Base-Backbone interact. energy: 0.011 local terms energy: -59.934903 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -11.155 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -95.520222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.520222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.520222 (E_RNA) where: Base-Base interactions energy: -36.968 where: short stacking energy: -30.096 Base-Backbone interact. energy: -0.031 local terms energy: -58.521442 where: bonds (distance) C4'-P energy: -9.132 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -91.548836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.548836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.548836 (E_RNA) where: Base-Base interactions energy: -40.649 where: short stacking energy: -34.479 Base-Backbone interact. energy: 0.740 local terms energy: -51.639072 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -84.156315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.156315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.156315 (E_RNA) where: Base-Base interactions energy: -38.122 where: short stacking energy: -30.721 Base-Backbone interact. energy: -0.228 local terms energy: -45.806074 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -78.558207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.558207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.558207 (E_RNA) where: Base-Base interactions energy: -36.777 where: short stacking energy: -16.894 Base-Backbone interact. energy: 1.025 local terms energy: -42.805912 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -4.449 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -1.104 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -215.015407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.015407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.015407 (E_RNA) where: Base-Base interactions energy: -153.630 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.218 local terms energy: -61.167652 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -16.424 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -204.817922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.817922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.817922 (E_RNA) where: Base-Base interactions energy: -139.257 where: short stacking energy: -55.931 Base-Backbone interact. energy: -0.113 local terms energy: -65.448078 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -168.774488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.774488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.774488 (E_RNA) where: Base-Base interactions energy: -106.301 where: short stacking energy: -39.235 Base-Backbone interact. energy: -0.374 local terms energy: -62.099940 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -6.057 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -198.757492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.757492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.757492 (E_RNA) where: Base-Base interactions energy: -124.452 where: short stacking energy: -60.500 Base-Backbone interact. energy: -0.006 local terms energy: -74.299470 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -165.978885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.978885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.978885 (E_RNA) where: Base-Base interactions energy: -105.529 where: short stacking energy: -40.414 Base-Backbone interact. energy: -0.188 local terms energy: -60.261993 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -8.604 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -95.858687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.858687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.858687 (E_RNA) where: Base-Base interactions energy: -39.130 where: short stacking energy: -39.630 Base-Backbone interact. energy: -0.320 local terms energy: -56.409010 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -96.444576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.444576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.444576 (E_RNA) where: Base-Base interactions energy: -38.795 where: short stacking energy: -38.795 Base-Backbone interact. energy: 0.715 local terms energy: -58.364859 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -10.808 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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -92.598715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.598715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.598715 (E_RNA) where: Base-Base interactions energy: -46.095 where: short stacking energy: -26.959 Base-Backbone interact. energy: -1.248 local terms energy: -45.255696 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: 2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -98.965330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.965330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.965330 (E_RNA) where: Base-Base interactions energy: -48.971 where: short stacking energy: -48.954 Base-Backbone interact. energy: -0.118 local terms energy: -49.875877 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -7.631 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: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -75.861421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.861421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.861421 (E_RNA) where: Base-Base interactions energy: -29.476 where: short stacking energy: -29.476 Base-Backbone interact. energy: -0.228 local terms energy: -46.157423 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -10.839 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -5.530 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -218.037651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.037651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.037651 (E_RNA) where: Base-Base interactions energy: -152.228 where: short stacking energy: -59.187 Base-Backbone interact. energy: -1.004 local terms energy: -64.805363 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -16.449 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -181.943659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.943659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.943659 (E_RNA) where: Base-Base interactions energy: -112.556 where: short stacking energy: -62.752 Base-Backbone interact. energy: -0.084 local terms energy: -69.303050 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -197.214140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.214140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.214140 (E_RNA) where: Base-Base interactions energy: -118.864 where: short stacking energy: -57.734 Base-Backbone interact. energy: -0.007 local terms energy: -78.343225 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -197.886867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.886867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.886867 (E_RNA) where: Base-Base interactions energy: -130.085 where: short stacking energy: -59.826 Base-Backbone interact. energy: -0.589 local terms energy: -67.213601 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -20.081 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -181.277393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.277393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.277393 (E_RNA) where: Base-Base interactions energy: -109.323 where: short stacking energy: -55.419 Base-Backbone interact. energy: -0.028 local terms energy: -71.926378 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -100.439911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.439911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.439911 (E_RNA) where: Base-Base interactions energy: -43.549 where: short stacking energy: -34.832 Base-Backbone interact. energy: -0.141 local terms energy: -56.749758 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -86.809077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.809077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.809077 (E_RNA) where: Base-Base interactions energy: -38.308 where: short stacking energy: -32.869 Base-Backbone interact. energy: -0.057 local terms energy: -48.443645 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -101.039293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.039293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.039293 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -24.110 Base-Backbone interact. energy: -0.236 local terms energy: -53.735354 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -94.706518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.706518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.706518 (E_RNA) where: Base-Base interactions energy: -47.756 where: short stacking energy: -30.508 Base-Backbone interact. energy: -0.511 local terms energy: -46.439426 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: 2.331 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -78.938547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.938547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.938547 (E_RNA) where: Base-Base interactions energy: -27.795 where: short stacking energy: -25.518 Base-Backbone interact. energy: -0.132 local terms energy: -51.011015 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -211.137699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.137699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.137699 (E_RNA) where: Base-Base interactions energy: -134.158 where: short stacking energy: -66.121 Base-Backbone interact. energy: -0.003 local terms energy: -76.977303 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -183.121622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.121622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.121622 (E_RNA) where: Base-Base interactions energy: -107.744 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.006 local terms energy: -75.372239 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -16.980 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -190.938106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.938106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.938106 (E_RNA) where: Base-Base interactions energy: -129.696 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.833 local terms energy: -60.409165 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -12.578 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: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -193.539345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.539345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.539345 (E_RNA) where: Base-Base interactions energy: -121.747 where: short stacking energy: -43.512 Base-Backbone interact. energy: -0.404 local terms energy: -71.388728 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -15.306 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -183.769047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.769047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.769047 (E_RNA) where: Base-Base interactions energy: -115.174 where: short stacking energy: -55.876 Base-Backbone interact. energy: -0.746 local terms energy: -67.849657 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -140.945853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.945853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.945853 (E_RNA) where: Base-Base interactions energy: -75.688 where: short stacking energy: -48.805 Base-Backbone interact. energy: 0.210 local terms energy: -65.468121 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -14.168 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -123.251927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.251927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.251927 (E_RNA) where: Base-Base interactions energy: -59.941 where: short stacking energy: -30.983 Base-Backbone interact. energy: -0.543 local terms energy: -62.768621 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -85.387938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.387938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.387938 (E_RNA) where: Base-Base interactions energy: -35.242 where: short stacking energy: -35.242 Base-Backbone interact. energy: -0.064 local terms energy: -50.081943 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -10.338 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -1.968 tors. eta vs tors. theta energy: -5.517 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: 168 Temperature: 1.300000 Total energy: -86.725710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.725710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.725710 (E_RNA) where: Base-Base interactions energy: -35.409 where: short stacking energy: -30.010 Base-Backbone interact. energy: 2.462 local terms energy: -53.778050 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -68.173675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.173675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.173675 (E_RNA) where: Base-Base interactions energy: -26.304 where: short stacking energy: -24.463 Base-Backbone interact. energy: 0.135 local terms energy: -42.004300 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -195.857965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.857965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.857965 (E_RNA) where: Base-Base interactions energy: -124.680 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.191 local terms energy: -70.986919 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -10.832 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -187.247127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.247127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.247127 (E_RNA) where: Base-Base interactions energy: -121.996 where: short stacking energy: -60.355 Base-Backbone interact. energy: -1.929 local terms energy: -63.321802 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -176.951181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.951181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.951181 (E_RNA) where: Base-Base interactions energy: -104.292 where: short stacking energy: -49.517 Base-Backbone interact. energy: -0.694 local terms energy: -71.964283 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -190.349960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.349960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.349960 (E_RNA) where: Base-Base interactions energy: -115.084 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.674 local terms energy: -74.592349 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -195.531872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.531872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.531872 (E_RNA) where: Base-Base interactions energy: -126.513 where: short stacking energy: -48.687 Base-Backbone interact. energy: -0.137 local terms energy: -68.881765 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -109.329057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.329057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.329057 (E_RNA) where: Base-Base interactions energy: -47.023 where: short stacking energy: -26.867 Base-Backbone interact. energy: -0.230 local terms energy: -62.076057 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -98.372427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.372427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.372427 (E_RNA) where: Base-Base interactions energy: -42.542 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.435 local terms energy: -55.395594 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -89.435562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.435562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.435562 (E_RNA) where: Base-Base interactions energy: -31.415 where: short stacking energy: -31.415 Base-Backbone interact. energy: -0.131 local terms energy: -57.889798 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -84.411239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.411239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.411239 (E_RNA) where: Base-Base interactions energy: -42.915 where: short stacking energy: -26.043 Base-Backbone interact. energy: -0.627 local terms energy: -40.869301 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -5.614 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: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -71.992601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.992601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.992601 (E_RNA) where: Base-Base interactions energy: -21.218 where: short stacking energy: -21.218 Base-Backbone interact. energy: -0.246 local terms energy: -50.528492 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -210.665421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.665421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.665421 (E_RNA) where: Base-Base interactions energy: -140.353 where: short stacking energy: -67.326 Base-Backbone interact. energy: -0.063 local terms energy: -70.249188 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -197.944152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.944152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.944152 (E_RNA) where: Base-Base interactions energy: -128.291 where: short stacking energy: -59.127 Base-Backbone interact. energy: -0.249 local terms energy: -69.404617 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -201.884832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.884832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.884832 (E_RNA) where: Base-Base interactions energy: -128.320 where: short stacking energy: -53.247 Base-Backbone interact. energy: 0.021 local terms energy: -73.585302 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -173.331057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.331057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.331057 (E_RNA) where: Base-Base interactions energy: -110.293 where: short stacking energy: -56.109 Base-Backbone interact. energy: -0.048 local terms energy: -62.989559 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -189.053390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.053390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.053390 (E_RNA) where: Base-Base interactions energy: -122.216 where: short stacking energy: -59.039 Base-Backbone interact. energy: -0.005 local terms energy: -66.831889 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -113.340688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.340688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.340688 (E_RNA) where: Base-Base interactions energy: -49.215 where: short stacking energy: -45.902 Base-Backbone interact. energy: -0.579 local terms energy: -63.546523 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -91.031756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.031756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.031756 (E_RNA) where: Base-Base interactions energy: -33.141 where: short stacking energy: -29.882 Base-Backbone interact. energy: 1.767 local terms energy: -59.657316 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -84.974709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.974709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.974709 (E_RNA) where: Base-Base interactions energy: -33.101 where: short stacking energy: -21.358 Base-Backbone interact. energy: -0.634 local terms energy: -51.239844 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -0.503 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: 170 Temperature: 1.300000 Total energy: -81.733469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.733469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.733469 (E_RNA) where: Base-Base interactions energy: -32.889 where: short stacking energy: -32.889 Base-Backbone interact. energy: 0.201 local terms energy: -49.045701 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -75.860805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.860805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.860805 (E_RNA) where: Base-Base interactions energy: -28.091 where: short stacking energy: -22.201 Base-Backbone interact. energy: -0.436 local terms energy: -47.333858 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -1.417 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: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -205.877940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.877940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.877940 (E_RNA) where: Base-Base interactions energy: -134.221 where: short stacking energy: -52.897 Base-Backbone interact. energy: -0.193 local terms energy: -71.463765 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -205.318392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.318392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.318392 (E_RNA) where: Base-Base interactions energy: -137.159 where: short stacking energy: -66.880 Base-Backbone interact. energy: -0.092 local terms energy: -68.068100 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -17.758 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: 171 Temperature: 1.000000 Total energy: -188.199688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.199688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.199688 (E_RNA) where: Base-Base interactions energy: -113.901 where: short stacking energy: -64.474 Base-Backbone interact. energy: -0.016 local terms energy: -74.282841 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -210.001782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.001782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.001782 (E_RNA) where: Base-Base interactions energy: -137.996 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.018 local terms energy: -71.987855 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -206.711343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.711343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.711343 (E_RNA) where: Base-Base interactions energy: -133.269 where: short stacking energy: -65.805 Base-Backbone interact. energy: -0.003 local terms energy: -73.439558 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -20.642 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: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -86.598457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.598457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.598457 (E_RNA) where: Base-Base interactions energy: -33.325 where: short stacking energy: -29.116 Base-Backbone interact. energy: 2.222 local terms energy: -55.495304 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -117.413614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.413614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.413614 (E_RNA) where: Base-Base interactions energy: -70.023 where: short stacking energy: -32.526 Base-Backbone interact. energy: -0.085 local terms energy: -47.305336 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -80.142926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.142926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.142926 (E_RNA) where: Base-Base interactions energy: -32.102 where: short stacking energy: -23.540 Base-Backbone interact. energy: -0.900 local terms energy: -47.141329 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: 3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -78.962236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.962236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.962236 (E_RNA) where: Base-Base interactions energy: -27.244 where: short stacking energy: -27.662 Base-Backbone interact. energy: -0.089 local terms energy: -51.629863 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -0.146 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -85.173729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.173729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.173729 (E_RNA) where: Base-Base interactions energy: -35.394 where: short stacking energy: -22.496 Base-Backbone interact. energy: -0.751 local terms energy: -49.028305 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -214.559042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.559042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.559042 (E_RNA) where: Base-Base interactions energy: -138.812 where: short stacking energy: -67.251 Base-Backbone interact. energy: -0.001 local terms energy: -75.745833 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -20.042 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: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -215.358656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.358656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.358656 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.009 local terms energy: -67.033872 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -5.111 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -177.078096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.078096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.078096 (E_RNA) where: Base-Base interactions energy: -109.652 where: short stacking energy: -57.482 Base-Backbone interact. energy: -0.053 local terms energy: -67.372985 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -198.275913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.275913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.275913 (E_RNA) where: Base-Base interactions energy: -128.155 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.002 local terms energy: -70.118917 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -203.000688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.000688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.000688 (E_RNA) where: Base-Base interactions energy: -134.615 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.004 local terms energy: -68.381935 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -18.179 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -87.525956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.525956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.525956 (E_RNA) where: Base-Base interactions energy: -44.963 where: short stacking energy: -22.041 Base-Backbone interact. energy: -0.435 local terms energy: -42.128402 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: 6.201 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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -122.110724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.110724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.110724 (E_RNA) where: Base-Base interactions energy: -69.634 where: short stacking energy: -41.596 Base-Backbone interact. energy: -1.057 local terms energy: -51.419159 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -9.296 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -89.871574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.871574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.871574 (E_RNA) where: Base-Base interactions energy: -39.693 where: short stacking energy: -28.295 Base-Backbone interact. energy: -0.143 local terms energy: -50.035886 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -4.046 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: 172 Temperature: 1.300000 Total energy: -75.072860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.072860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.072860 (E_RNA) where: Base-Base interactions energy: -29.877 where: short stacking energy: -29.074 Base-Backbone interact. energy: 0.467 local terms energy: -45.662387 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -9.071 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -77.719593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.719593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.719593 (E_RNA) where: Base-Base interactions energy: -28.640 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.137 local terms energy: -48.942353 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -212.039299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.039299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.039299 (E_RNA) where: Base-Base interactions energy: -143.747 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.238 local terms energy: -68.054206 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -188.938319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.938319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.938319 (E_RNA) where: Base-Base interactions energy: -124.657 where: short stacking energy: -55.882 Base-Backbone interact. energy: -0.007 local terms energy: -64.274473 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -198.652894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.652894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.652894 (E_RNA) where: Base-Base interactions energy: -128.041 where: short stacking energy: -60.803 Base-Backbone interact. energy: -0.398 local terms energy: -70.213423 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -204.441890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.441890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.441890 (E_RNA) where: Base-Base interactions energy: -129.515 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.505 local terms energy: -74.421210 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -180.568616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.568616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.568616 (E_RNA) where: Base-Base interactions energy: -122.881 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.041 local terms energy: -57.647343 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -181.135693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.135693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.135693 (E_RNA) where: Base-Base interactions energy: -112.922 where: short stacking energy: -51.985 Base-Backbone interact. energy: -0.347 local terms energy: -67.866487 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -94.465031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.465031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.465031 (E_RNA) where: Base-Base interactions energy: -39.827 where: short stacking energy: -38.201 Base-Backbone interact. energy: -0.012 local terms energy: -54.625910 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -89.986757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.986757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.986757 (E_RNA) where: Base-Base interactions energy: -33.779 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.295 local terms energy: -55.911924 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -85.619147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.619147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.619147 (E_RNA) where: Base-Base interactions energy: -34.648 where: short stacking energy: -26.631 Base-Backbone interact. energy: -0.011 local terms energy: -50.959657 where: bonds (distance) C4'-P energy: -5.338 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -80.873596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.873596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.873596 (E_RNA) where: Base-Base interactions energy: -34.089 where: short stacking energy: -22.109 Base-Backbone interact. energy: -0.071 local terms energy: -46.714024 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -210.083043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.083043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.083043 (E_RNA) where: Base-Base interactions energy: -133.168 where: short stacking energy: -62.300 Base-Backbone interact. energy: -0.035 local terms energy: -76.880087 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -177.732309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.732309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.732309 (E_RNA) where: Base-Base interactions energy: -113.904 where: short stacking energy: -54.952 Base-Backbone interact. energy: -0.004 local terms energy: -63.824061 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -12.140 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -211.785123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.785123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.785123 (E_RNA) where: Base-Base interactions energy: -133.646 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.365 local terms energy: -77.774148 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -19.206 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: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -200.700248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.700248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.700248 (E_RNA) where: Base-Base interactions energy: -130.749 where: short stacking energy: -60.398 Base-Backbone interact. energy: 0.785 local terms energy: -70.735644 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -19.482 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -170.960206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.960206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.960206 (E_RNA) where: Base-Base interactions energy: -108.037 where: short stacking energy: -47.946 Base-Backbone interact. energy: -0.477 local terms energy: -62.445646 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -15.357 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -194.412228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.412228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.412228 (E_RNA) where: Base-Base interactions energy: -127.319 where: short stacking energy: -59.298 Base-Backbone interact. energy: -0.411 local terms energy: -66.682336 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -10.518 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -82.172474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.172474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.172474 (E_RNA) where: Base-Base interactions energy: -27.855 where: short stacking energy: -22.755 Base-Backbone interact. energy: -0.113 local terms energy: -54.204303 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -2.567 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -86.331004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.331004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.331004 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -36.542 Base-Backbone interact. energy: -0.134 local terms energy: -48.517842 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -3.824 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -87.976849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.976849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.976849 (E_RNA) where: Base-Base interactions energy: -31.340 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.018 local terms energy: -56.618432 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -81.156806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.156806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.156806 (E_RNA) where: Base-Base interactions energy: -29.201 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.184 local terms energy: -51.772364 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -197.087584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.087584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.087584 (E_RNA) where: Base-Base interactions energy: -121.429 where: short stacking energy: -48.629 Base-Backbone interact. energy: -0.106 local terms energy: -75.552942 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -15.080 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -211.115308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.115308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.115308 (E_RNA) where: Base-Base interactions energy: -134.598 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.272 local terms energy: -76.245453 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -176.331006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.331006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.331006 (E_RNA) where: Base-Base interactions energy: -109.468 where: short stacking energy: -51.643 Base-Backbone interact. energy: -0.006 local terms energy: -66.857211 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -11.917 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: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -207.516976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.516976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.516976 (E_RNA) where: Base-Base interactions energy: -130.152 where: short stacking energy: -60.208 Base-Backbone interact. energy: -0.001 local terms energy: -77.363876 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -19.872 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -194.158827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.158827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.158827 (E_RNA) where: Base-Base interactions energy: -128.136 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.535 local terms energy: -65.487029 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -191.150854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.150854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.150854 (E_RNA) where: Base-Base interactions energy: -121.547 where: short stacking energy: -62.656 Base-Backbone interact. energy: -0.813 local terms energy: -68.789950 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -18.559 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -90.452353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.452353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.452353 (E_RNA) where: Base-Base interactions energy: -39.148 where: short stacking energy: -25.821 Base-Backbone interact. energy: 0.130 local terms energy: -51.434559 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -90.985706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.985706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.985706 (E_RNA) where: Base-Base interactions energy: -40.335 where: short stacking energy: -35.616 Base-Backbone interact. energy: -0.144 local terms energy: -50.506637 where: bonds (distance) C4'-P energy: -8.564 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -3.527 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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -80.533855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.533855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.533855 (E_RNA) where: Base-Base interactions energy: -24.264 where: short stacking energy: -24.264 Base-Backbone interact. energy: -0.114 local terms energy: -56.155474 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -73.999874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.999874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.999874 (E_RNA) where: Base-Base interactions energy: -26.259 where: short stacking energy: -24.013 Base-Backbone interact. energy: 0.445 local terms energy: -48.185660 where: bonds (distance) C4'-P energy: -6.047 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -214.997016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.997016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.997016 (E_RNA) where: Base-Base interactions energy: -133.740 where: short stacking energy: -64.570 Base-Backbone interact. energy: -0.005 local terms energy: -81.252507 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -19.012 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -206.338958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.338958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.338958 (E_RNA) where: Base-Base interactions energy: -131.840 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.104 local terms energy: -74.394933 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -17.361 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: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -194.321345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.321345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.321345 (E_RNA) where: Base-Base interactions energy: -127.961 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.223 local terms energy: -66.137394 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -169.465885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.465885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.465885 (E_RNA) where: Base-Base interactions energy: -105.393 where: short stacking energy: -51.294 Base-Backbone interact. energy: -0.012 local terms energy: -64.060814 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -172.140131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.140131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.140131 (E_RNA) where: Base-Base interactions energy: -112.702 where: short stacking energy: -51.982 Base-Backbone interact. energy: 1.270 local terms energy: -60.708217 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -11.030 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -176.922173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.922173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.922173 (E_RNA) where: Base-Base interactions energy: -107.061 where: short stacking energy: -53.908 Base-Backbone interact. energy: 0.351 local terms energy: -70.211502 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -92.519305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.519305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.519305 (E_RNA) where: Base-Base interactions energy: -42.878 where: short stacking energy: -30.980 Base-Backbone interact. energy: -0.337 local terms energy: -49.304038 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -89.068384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.068384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.068384 (E_RNA) where: Base-Base interactions energy: -35.221 where: short stacking energy: -21.941 Base-Backbone interact. energy: 5.258 local terms energy: -59.105022 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -77.406221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.406221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.406221 (E_RNA) where: Base-Base interactions energy: -25.253 where: short stacking energy: -25.253 Base-Backbone interact. energy: -1.100 local terms energy: -51.053393 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -5.651 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -69.743707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.743707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.743707 (E_RNA) where: Base-Base interactions energy: -27.942 where: short stacking energy: -26.223 Base-Backbone interact. energy: -0.138 local terms energy: -41.663776 where: bonds (distance) C4'-P energy: -6.510 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: 2.724 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -216.926649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.926649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.926649 (E_RNA) where: Base-Base interactions energy: -140.849 where: short stacking energy: -70.975 Base-Backbone interact. energy: -0.043 local terms energy: -76.034112 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -19.664 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: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -211.459981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.459981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.459981 (E_RNA) where: Base-Base interactions energy: -149.611 where: short stacking energy: -67.659 Base-Backbone interact. energy: -0.041 local terms energy: -61.807753 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -2.194 tors. eta vs tors. theta energy: -19.587 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: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -189.730374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.730374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.730374 (E_RNA) where: Base-Base interactions energy: -119.017 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.017 local terms energy: -70.696420 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -179.449076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.449076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.449076 (E_RNA) where: Base-Base interactions energy: -118.873 where: short stacking energy: -50.239 Base-Backbone interact. energy: 0.488 local terms energy: -61.063504 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -172.688615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.688615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.688615 (E_RNA) where: Base-Base interactions energy: -104.492 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.065 local terms energy: -68.131619 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -169.402837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.402837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.402837 (E_RNA) where: Base-Base interactions energy: -103.485 where: short stacking energy: -44.814 Base-Backbone interact. energy: -0.559 local terms energy: -65.359478 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -11.378 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: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -82.109217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.109217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.109217 (E_RNA) where: Base-Base interactions energy: -35.332 where: short stacking energy: -35.332 Base-Backbone interact. energy: -0.255 local terms energy: -46.522286 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -84.202230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.202230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.202230 (E_RNA) where: Base-Base interactions energy: -27.315 where: short stacking energy: -26.870 Base-Backbone interact. energy: -0.002 local terms energy: -56.885065 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -73.532379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.532379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.532379 (E_RNA) where: Base-Base interactions energy: -25.443 where: short stacking energy: -20.637 Base-Backbone interact. energy: 0.153 local terms energy: -48.242326 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: 2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -76.569467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.569467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.569467 (E_RNA) where: Base-Base interactions energy: -29.914 where: short stacking energy: -23.071 Base-Backbone interact. energy: -0.141 local terms energy: -46.514045 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -0.675 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -214.750772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.750772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.750772 (E_RNA) where: Base-Base interactions energy: -135.639 where: short stacking energy: -75.857 Base-Backbone interact. energy: -0.009 local terms energy: -79.102980 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -22.332 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: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -197.087647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.087647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.087647 (E_RNA) where: Base-Base interactions energy: -126.360 where: short stacking energy: -58.326 Base-Backbone interact. energy: -0.123 local terms energy: -70.604985 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -198.384883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.384883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.384883 (E_RNA) where: Base-Base interactions energy: -124.986 where: short stacking energy: -63.295 Base-Backbone interact. energy: -0.297 local terms energy: -73.101912 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -18.893 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -189.290810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.290810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.290810 (E_RNA) where: Base-Base interactions energy: -125.150 where: short stacking energy: -60.297 Base-Backbone interact. energy: 0.755 local terms energy: -64.895911 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -198.224218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.224218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.224218 (E_RNA) where: Base-Base interactions energy: -130.513 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.125 local terms energy: -67.585668 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -16.317 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: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -160.349482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.349482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.349482 (E_RNA) where: Base-Base interactions energy: -93.108 where: short stacking energy: -52.874 Base-Backbone interact. energy: -0.105 local terms energy: -67.136060 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -15.019 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: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -85.754109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.754109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.754109 (E_RNA) where: Base-Base interactions energy: -26.360 where: short stacking energy: -21.355 Base-Backbone interact. energy: -0.037 local terms energy: -59.357675 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -7.610 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: 178 Temperature: 1.250000 Total energy: -96.282933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.282933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.282933 (E_RNA) where: Base-Base interactions energy: -36.257 where: short stacking energy: -30.312 Base-Backbone interact. energy: -0.248 local terms energy: -59.777762 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -82.469079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.469079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.469079 (E_RNA) where: Base-Base interactions energy: -42.051 where: short stacking energy: -19.444 Base-Backbone interact. energy: -1.940 local terms energy: -38.478231 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -9.389 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: 3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -78.571651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.571651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.571651 (E_RNA) where: Base-Base interactions energy: -29.816 where: short stacking energy: -29.589 Base-Backbone interact. energy: -0.221 local terms energy: -48.534916 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -2.164 tors. eta vs tors. theta energy: -7.310 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -217.833401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.833401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.833401 (E_RNA) where: Base-Base interactions energy: -140.437 where: short stacking energy: -70.835 Base-Backbone interact. energy: 0.320 local terms energy: -77.717037 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -199.968481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.968481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.968481 (E_RNA) where: Base-Base interactions energy: -129.771 where: short stacking energy: -62.000 Base-Backbone interact. energy: -0.763 local terms energy: -69.434793 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -182.468416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.468416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.468416 (E_RNA) where: Base-Base interactions energy: -118.618 where: short stacking energy: -50.687 Base-Backbone interact. energy: -1.018 local terms energy: -62.832294 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -15.119 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -198.850805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.850805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.850805 (E_RNA) where: Base-Base interactions energy: -123.403 where: short stacking energy: -61.760 Base-Backbone interact. energy: 0.349 local terms energy: -75.796672 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -18.361 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -175.296836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.296836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.296836 (E_RNA) where: Base-Base interactions energy: -123.525 where: short stacking energy: -54.402 Base-Backbone interact. energy: -0.070 local terms energy: -51.701763 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -1.011 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -165.218907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.218907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.218907 (E_RNA) where: Base-Base interactions energy: -93.472 where: short stacking energy: -47.088 Base-Backbone interact. energy: -1.319 local terms energy: -70.428325 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -90.985305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.985305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.985305 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.049 local terms energy: -47.473443 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -4.835 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -88.180492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.180492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.180492 (E_RNA) where: Base-Base interactions energy: -40.592 where: short stacking energy: -32.391 Base-Backbone interact. energy: -0.037 local terms energy: -47.551684 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -93.548750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.548750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.548750 (E_RNA) where: Base-Base interactions energy: -34.795 where: short stacking energy: -34.094 Base-Backbone interact. energy: -0.197 local terms energy: -58.557446 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -73.518362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.518362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.518362 (E_RNA) where: Base-Base interactions energy: -22.375 where: short stacking energy: -22.163 Base-Backbone interact. energy: -0.047 local terms energy: -51.096151 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -3.776 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: 180 Temperature: 0.900000 Total energy: -206.331195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.331195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.331195 (E_RNA) where: Base-Base interactions energy: -128.106 where: short stacking energy: -66.217 Base-Backbone interact. energy: -0.079 local terms energy: -78.145612 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -204.716391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.716391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.716391 (E_RNA) where: Base-Base interactions energy: -131.142 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.002 local terms energy: -73.572308 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -194.012593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.012593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.012593 (E_RNA) where: Base-Base interactions energy: -132.659 where: short stacking energy: -53.432 Base-Backbone interact. energy: 0.576 local terms energy: -61.929736 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -9.837 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -186.125206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.125206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.125206 (E_RNA) where: Base-Base interactions energy: -126.641 where: short stacking energy: -47.922 Base-Backbone interact. energy: -0.137 local terms energy: -59.347545 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -172.310953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.310953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.310953 (E_RNA) where: Base-Base interactions energy: -101.863 where: short stacking energy: -49.335 Base-Backbone interact. energy: -0.071 local terms energy: -70.377247 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -178.683566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.683566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.683566 (E_RNA) where: Base-Base interactions energy: -118.292 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.345 local terms energy: -60.046178 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -18.009 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: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -92.970719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.970719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.970719 (E_RNA) where: Base-Base interactions energy: -41.739 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.157 local terms energy: -51.074553 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -84.019294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.019294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.019294 (E_RNA) where: Base-Base interactions energy: -30.159 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.086 local terms energy: -53.774731 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -3.723 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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -84.996872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.996872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.996872 (E_RNA) where: Base-Base interactions energy: -26.285 where: short stacking energy: -25.634 Base-Backbone interact. energy: -0.838 local terms energy: -57.873056 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -6.904 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: 180 Temperature: 1.350000 Total energy: -102.723852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.723852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.723852 (E_RNA) where: Base-Base interactions energy: -49.995 where: short stacking energy: -40.644 Base-Backbone interact. energy: -0.165 local terms energy: -52.563192 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -218.779734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.779734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.779734 (E_RNA) where: Base-Base interactions energy: -139.785 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.003 local terms energy: -78.991020 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -20.802 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: 181 Temperature: 0.950000 Total energy: -202.264185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.264185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.264185 (E_RNA) where: Base-Base interactions energy: -127.463 where: short stacking energy: -63.266 Base-Backbone interact. energy: 1.590 local terms energy: -76.390813 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -195.751975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.751975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.751975 (E_RNA) where: Base-Base interactions energy: -120.529 where: short stacking energy: -61.213 Base-Backbone interact. energy: 0.880 local terms energy: -76.103415 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -199.491472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.491472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.491472 (E_RNA) where: Base-Base interactions energy: -133.502 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.539 local terms energy: -65.450576 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -175.642765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.642765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.642765 (E_RNA) where: Base-Base interactions energy: -103.636 where: short stacking energy: -50.857 Base-Backbone interact. energy: -0.523 local terms energy: -71.482961 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -183.948996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.948996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.948996 (E_RNA) where: Base-Base interactions energy: -117.499 where: short stacking energy: -52.528 Base-Backbone interact. energy: -0.091 local terms energy: -66.358893 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -14.859 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -100.469508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.469508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.469508 (E_RNA) where: Base-Base interactions energy: -47.855 where: short stacking energy: -47.248 Base-Backbone interact. energy: -0.029 local terms energy: -52.584660 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: 1.483 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -82.298214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.298214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.298214 (E_RNA) where: Base-Base interactions energy: -39.213 where: short stacking energy: -36.428 Base-Backbone interact. energy: -0.150 local terms energy: -42.934960 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -3.605 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -73.844739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.844739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.844739 (E_RNA) where: Base-Base interactions energy: -27.139 where: short stacking energy: -22.786 Base-Backbone interact. energy: -0.154 local terms energy: -46.552244 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -75.376981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.376981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.376981 (E_RNA) where: Base-Base interactions energy: -31.101 where: short stacking energy: -28.169 Base-Backbone interact. energy: -1.460 local terms energy: -42.815554 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -219.842952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.842952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.842952 (E_RNA) where: Base-Base interactions energy: -144.253 where: short stacking energy: -64.464 Base-Backbone interact. energy: -0.043 local terms energy: -75.547599 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -205.625784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.625784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.625784 (E_RNA) where: Base-Base interactions energy: -125.387 where: short stacking energy: -59.284 Base-Backbone interact. energy: -0.009 local terms energy: -80.229700 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -200.857383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.857383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.857383 (E_RNA) where: Base-Base interactions energy: -128.153 where: short stacking energy: -54.922 Base-Backbone interact. energy: -0.105 local terms energy: -72.599656 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -167.356822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.356822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.356822 (E_RNA) where: Base-Base interactions energy: -107.514 where: short stacking energy: -47.822 Base-Backbone interact. energy: -2.733 local terms energy: -57.109962 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -11.361 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: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -168.203725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.203725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.203725 (E_RNA) where: Base-Base interactions energy: -105.054 where: short stacking energy: -57.688 Base-Backbone interact. energy: -0.001 local terms energy: -63.148584 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -170.941702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.941702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.941702 (E_RNA) where: Base-Base interactions energy: -106.920 where: short stacking energy: -53.747 Base-Backbone interact. energy: -0.475 local terms energy: -63.546782 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -13.821 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -95.947039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.947039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.947039 (E_RNA) where: Base-Base interactions energy: -33.930 where: short stacking energy: -32.904 Base-Backbone interact. energy: -0.657 local terms energy: -61.360273 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -90.571068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.571068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.571068 (E_RNA) where: Base-Base interactions energy: -35.405 where: short stacking energy: -29.066 Base-Backbone interact. energy: -0.143 local terms energy: -55.023756 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -3.497 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -86.895618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.895618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.895618 (E_RNA) where: Base-Base interactions energy: -37.591 where: short stacking energy: -31.767 Base-Backbone interact. energy: -0.248 local terms energy: -49.056940 where: bonds (distance) C4'-P energy: -9.513 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -78.432921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.432921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.432921 (E_RNA) where: Base-Base interactions energy: -29.123 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.143 local terms energy: -49.166566 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -6.301 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -5.366 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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -204.992977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.992977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.992977 (E_RNA) where: Base-Base interactions energy: -128.802 where: short stacking energy: -55.805 Base-Backbone interact. energy: -0.042 local terms energy: -76.149041 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -18.079 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: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -202.840826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.840826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.840826 (E_RNA) where: Base-Base interactions energy: -130.434 where: short stacking energy: -54.045 Base-Backbone interact. energy: -0.118 local terms energy: -72.289156 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -19.081 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -190.984018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.984018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.984018 (E_RNA) where: Base-Base interactions energy: -119.797 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.120 local terms energy: -71.066706 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -180.133162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.133162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.133162 (E_RNA) where: Base-Base interactions energy: -115.055 where: short stacking energy: -53.667 Base-Backbone interact. energy: -0.010 local terms energy: -65.068891 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -11.365 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -178.686729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.686729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.686729 (E_RNA) where: Base-Base interactions energy: -107.298 where: short stacking energy: -53.585 Base-Backbone interact. energy: -0.798 local terms energy: -70.589999 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -12.964 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: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -178.439209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.439209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.439209 (E_RNA) where: Base-Base interactions energy: -111.009 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.084 local terms energy: -67.345966 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -101.185070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.185070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.185070 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -28.545 Base-Backbone interact. energy: -0.883 local terms energy: -36.887811 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -0.792 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -86.925849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.925849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.925849 (E_RNA) where: Base-Base interactions energy: -32.028 where: short stacking energy: -31.753 Base-Backbone interact. energy: -0.180 local terms energy: -54.718099 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -10.159 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -10.269 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -88.827283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.827283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.827283 (E_RNA) where: Base-Base interactions energy: -33.810 where: short stacking energy: -33.070 Base-Backbone interact. energy: -0.015 local terms energy: -55.002609 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -9.697 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -84.174684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.174684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.174684 (E_RNA) where: Base-Base interactions energy: -36.776 where: short stacking energy: -36.776 Base-Backbone interact. energy: -0.121 local terms energy: -47.277726 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -6.885 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -205.437506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.437506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.437506 (E_RNA) where: Base-Base interactions energy: -134.434 where: short stacking energy: -62.902 Base-Backbone interact. energy: -0.025 local terms energy: -70.978106 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -18.279 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -190.830534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.830534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.830534 (E_RNA) where: Base-Base interactions energy: -123.019 where: short stacking energy: -55.166 Base-Backbone interact. energy: -0.083 local terms energy: -67.728810 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -188.714889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.714889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.714889 (E_RNA) where: Base-Base interactions energy: -128.142 where: short stacking energy: -58.253 Base-Backbone interact. energy: -0.038 local terms energy: -60.535532 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -2.427 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -182.868652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.868652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.868652 (E_RNA) where: Base-Base interactions energy: -116.395 where: short stacking energy: -53.013 Base-Backbone interact. energy: 0.445 local terms energy: -66.919240 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -178.480791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.480791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.480791 (E_RNA) where: Base-Base interactions energy: -109.710 where: short stacking energy: -51.494 Base-Backbone interact. energy: 0.210 local terms energy: -68.980930 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -9.973 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -190.711534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.711534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.711534 (E_RNA) where: Base-Base interactions energy: -120.107 where: short stacking energy: -58.045 Base-Backbone interact. energy: -0.110 local terms energy: -70.494900 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -17.533 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -100.676357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.676357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.676357 (E_RNA) where: Base-Base interactions energy: -53.743 where: short stacking energy: -25.763 Base-Backbone interact. energy: 0.124 local terms energy: -47.057043 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -93.610164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.610164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.610164 (E_RNA) where: Base-Base interactions energy: -32.033 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.287 local terms energy: -61.290928 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -76.453353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.453353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.453353 (E_RNA) where: Base-Base interactions energy: -26.093 where: short stacking energy: -22.022 Base-Backbone interact. energy: -0.274 local terms energy: -50.086475 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -83.605758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.605758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.605758 (E_RNA) where: Base-Base interactions energy: -34.708 where: short stacking energy: -34.042 Base-Backbone interact. energy: 0.114 local terms energy: -49.011162 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -213.048806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.048806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.048806 (E_RNA) where: Base-Base interactions energy: -128.659 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.032 local terms energy: -84.358174 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -22.055 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -198.221254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.221254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.221254 (E_RNA) where: Base-Base interactions energy: -137.765 where: short stacking energy: -46.772 Base-Backbone interact. energy: -0.454 local terms energy: -60.002677 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -11.649 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -201.405533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.405533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.405533 (E_RNA) where: Base-Base interactions energy: -128.349 where: short stacking energy: -54.083 Base-Backbone interact. energy: -0.005 local terms energy: -73.051249 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -175.227486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.227486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.227486 (E_RNA) where: Base-Base interactions energy: -102.811 where: short stacking energy: -54.761 Base-Backbone interact. energy: 1.394 local terms energy: -73.810512 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -16.979 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: 185 Temperature: 1.100000 Total energy: -188.635475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.635475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.635475 (E_RNA) where: Base-Base interactions energy: -110.113 where: short stacking energy: -50.235 Base-Backbone interact. energy: -0.042 local terms energy: -78.481126 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -188.809955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.809955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.809955 (E_RNA) where: Base-Base interactions energy: -117.364 where: short stacking energy: -52.447 Base-Backbone interact. energy: -0.041 local terms energy: -71.405556 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -124.919832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.919832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.919832 (E_RNA) where: Base-Base interactions energy: -70.507 where: short stacking energy: -39.207 Base-Backbone interact. energy: -0.478 local terms energy: -53.935342 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -7.926 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -85.640637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.640637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.640637 (E_RNA) where: Base-Base interactions energy: -38.165 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.839 local terms energy: -46.637128 where: bonds (distance) C4'-P energy: -7.980 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -8.077 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -73.829235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.829235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.829235 (E_RNA) where: Base-Base interactions energy: -25.551 where: short stacking energy: -22.776 Base-Backbone interact. energy: 2.055 local terms energy: -50.333032 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -85.038850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.038850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.038850 (E_RNA) where: Base-Base interactions energy: -34.776 where: short stacking energy: -27.696 Base-Backbone interact. energy: -0.117 local terms energy: -50.145786 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -5.953 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -215.491266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.491266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.491266 (E_RNA) where: Base-Base interactions energy: -138.835 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.017 local terms energy: -76.639339 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -192.109908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.109908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.109908 (E_RNA) where: Base-Base interactions energy: -131.084 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.112 local terms energy: -60.914374 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -14.171 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -202.737335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.737335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.737335 (E_RNA) where: Base-Base interactions energy: -136.134 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.548 local terms energy: -66.055555 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -9.341 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -17.479 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: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -172.614500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.614500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.614500 (E_RNA) where: Base-Base interactions energy: -116.790 where: short stacking energy: -53.776 Base-Backbone interact. energy: 0.179 local terms energy: -56.004108 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -190.223983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.223983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.223983 (E_RNA) where: Base-Base interactions energy: -120.741 where: short stacking energy: -54.465 Base-Backbone interact. energy: -0.184 local terms energy: -69.298949 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -165.306714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.306714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.306714 (E_RNA) where: Base-Base interactions energy: -94.060 where: short stacking energy: -50.498 Base-Backbone interact. energy: -0.065 local terms energy: -71.182495 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -119.539562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.539562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.539562 (E_RNA) where: Base-Base interactions energy: -65.569 where: short stacking energy: -30.524 Base-Backbone interact. energy: -0.257 local terms energy: -53.713929 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -3.612 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -82.103686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.103686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.103686 (E_RNA) where: Base-Base interactions energy: -35.322 where: short stacking energy: -21.682 Base-Backbone interact. energy: -1.400 local terms energy: -45.381503 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -79.561933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.561933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.561933 (E_RNA) where: Base-Base interactions energy: -39.229 where: short stacking energy: -33.016 Base-Backbone interact. energy: 0.841 local terms energy: -41.173928 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -5.905 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -81.233079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.233079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.233079 (E_RNA) where: Base-Base interactions energy: -32.108 where: short stacking energy: -24.301 Base-Backbone interact. energy: -0.105 local terms energy: -49.019879 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -209.640505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.640505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.640505 (E_RNA) where: Base-Base interactions energy: -134.296 where: short stacking energy: -62.462 Base-Backbone interact. energy: -0.036 local terms energy: -75.308362 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -207.886540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.886540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.886540 (E_RNA) where: Base-Base interactions energy: -126.273 where: short stacking energy: -64.653 Base-Backbone interact. energy: 0.247 local terms energy: -81.860909 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -20.776 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -199.019558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.019558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.019558 (E_RNA) where: Base-Base interactions energy: -133.607 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.003 local terms energy: -65.409057 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -17.217 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: 187 Temperature: 1.050000 Total energy: -189.250120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.250120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.250120 (E_RNA) where: Base-Base interactions energy: -126.691 where: short stacking energy: -60.252 Base-Backbone interact. energy: -0.003 local terms energy: -62.556858 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -192.120623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.120623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.120623 (E_RNA) where: Base-Base interactions energy: -122.433 where: short stacking energy: -52.883 Base-Backbone interact. energy: -0.096 local terms energy: -69.591757 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -134.003639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.003639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.003639 (E_RNA) where: Base-Base interactions energy: -77.525 where: short stacking energy: -34.046 Base-Backbone interact. energy: -1.629 local terms energy: -54.849286 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -4.176 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -80.823983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.823983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.823983 (E_RNA) where: Base-Base interactions energy: -29.369 where: short stacking energy: -26.300 Base-Backbone interact. energy: -0.131 local terms energy: -51.324264 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -99.990149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.990149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.990149 (E_RNA) where: Base-Base interactions energy: -41.285 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.540 local terms energy: -58.164463 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -78.038225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.038225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.038225 (E_RNA) where: Base-Base interactions energy: -28.988 where: short stacking energy: -26.190 Base-Backbone interact. energy: -0.173 local terms energy: -48.878095 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -78.183436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.183436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.183436 (E_RNA) where: Base-Base interactions energy: -30.703 where: short stacking energy: -13.630 Base-Backbone interact. energy: -2.254 local terms energy: -45.227024 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: 0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -215.990300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.990300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.990300 (E_RNA) where: Base-Base interactions energy: -135.755 where: short stacking energy: -68.560 Base-Backbone interact. energy: -0.002 local terms energy: -80.233081 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -201.339509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.339509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.339509 (E_RNA) where: Base-Base interactions energy: -124.590 where: short stacking energy: -55.358 Base-Backbone interact. energy: -0.241 local terms energy: -76.508879 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -180.312858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.312858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.312858 (E_RNA) where: Base-Base interactions energy: -114.503 where: short stacking energy: -56.781 Base-Backbone interact. energy: 0.870 local terms energy: -66.679732 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -13.294 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -177.657531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.657531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.657531 (E_RNA) where: Base-Base interactions energy: -107.646 where: short stacking energy: -51.335 Base-Backbone interact. energy: -0.192 local terms energy: -69.820283 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -17.153 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -192.382266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.382266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.382266 (E_RNA) where: Base-Base interactions energy: -126.778 where: short stacking energy: -56.488 Base-Backbone interact. energy: 0.164 local terms energy: -65.768711 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -9.627 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -130.026594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026594 (E_RNA) where: Base-Base interactions energy: -73.554 where: short stacking energy: -50.646 Base-Backbone interact. energy: 0.243 local terms energy: -56.715195 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -8.914 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -87.769579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.769579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.769579 (E_RNA) where: Base-Base interactions energy: -33.256 where: short stacking energy: -25.329 Base-Backbone interact. energy: -0.043 local terms energy: -54.470679 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -93.161035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.161035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.161035 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -35.433 Base-Backbone interact. energy: 0.643 local terms energy: -51.888907 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -12.212 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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -71.424828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.424828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.424828 (E_RNA) where: Base-Base interactions energy: -26.727 where: short stacking energy: -26.242 Base-Backbone interact. energy: 0.431 local terms energy: -45.128609 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -86.048091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.048091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.048091 (E_RNA) where: Base-Base interactions energy: -32.401 where: short stacking energy: -31.840 Base-Backbone interact. energy: -0.287 local terms energy: -53.360919 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -9.433 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: 189 Temperature: 0.900000 Total energy: -205.988093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.988093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.988093 (E_RNA) where: Base-Base interactions energy: -129.882 where: short stacking energy: -61.217 Base-Backbone interact. energy: -0.878 local terms energy: -75.227971 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -183.737373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.737373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.737373 (E_RNA) where: Base-Base interactions energy: -117.009 where: short stacking energy: -48.406 Base-Backbone interact. energy: -0.109 local terms energy: -66.619094 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -13.609 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -203.753129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.753129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.753129 (E_RNA) where: Base-Base interactions energy: -127.997 where: short stacking energy: -61.013 Base-Backbone interact. energy: -0.059 local terms energy: -75.697456 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -174.584119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.584119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.584119 (E_RNA) where: Base-Base interactions energy: -107.224 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.216 local terms energy: -67.143598 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -14.344 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -161.899256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.899256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.899256 (E_RNA) where: Base-Base interactions energy: -91.365 where: short stacking energy: -40.587 Base-Backbone interact. energy: -0.285 local terms energy: -70.248802 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -11.819 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: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -125.773231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.773231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.773231 (E_RNA) where: Base-Base interactions energy: -61.132 where: short stacking energy: -30.771 Base-Backbone interact. energy: -0.701 local terms energy: -63.940246 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -107.818725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.818725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.818725 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -34.099 Base-Backbone interact. energy: -1.002 local terms energy: -53.205191 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -7.589 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -103.363283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.363283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.363283 (E_RNA) where: Base-Base interactions energy: -55.362 where: short stacking energy: -31.270 Base-Backbone interact. energy: 0.351 local terms energy: -48.352671 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -78.236219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.236219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.236219 (E_RNA) where: Base-Base interactions energy: -26.944 where: short stacking energy: -23.714 Base-Backbone interact. energy: -0.215 local terms energy: -51.076589 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -87.148088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.148088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.148088 (E_RNA) where: Base-Base interactions energy: -38.206 where: short stacking energy: -25.051 Base-Backbone interact. energy: 0.109 local terms energy: -49.050774 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: 0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -189.749636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.749636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.749636 (E_RNA) where: Base-Base interactions energy: -118.986 where: short stacking energy: -61.653 Base-Backbone interact. energy: -0.079 local terms energy: -70.685231 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -18.369 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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -210.422788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.422788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.422788 (E_RNA) where: Base-Base interactions energy: -135.834 where: short stacking energy: -63.553 Base-Backbone interact. energy: -0.000 local terms energy: -74.588276 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -196.263916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.263916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.263916 (E_RNA) where: Base-Base interactions energy: -124.984 where: short stacking energy: -58.608 Base-Backbone interact. energy: -0.005 local terms energy: -71.275105 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -178.712946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.712946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.712946 (E_RNA) where: Base-Base interactions energy: -118.751 where: short stacking energy: -61.585 Base-Backbone interact. energy: 0.138 local terms energy: -60.100368 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -2.961 tors. eta vs tors. theta energy: -17.534 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: 190 Temperature: 1.100000 Total energy: -203.470939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.470939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.470939 (E_RNA) where: Base-Base interactions energy: -132.788 where: short stacking energy: -60.588 Base-Backbone interact. energy: -0.001 local terms energy: -70.681000 where: bonds (distance) C4'-P energy: -7.509 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -139.628238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.628238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.628238 (E_RNA) where: Base-Base interactions energy: -82.191 where: short stacking energy: -36.071 Base-Backbone interact. energy: -0.627 local terms energy: -56.810248 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -107.463295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.463295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.463295 (E_RNA) where: Base-Base interactions energy: -52.461 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.317 local terms energy: -54.684786 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -84.693538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.693538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.693538 (E_RNA) where: Base-Base interactions energy: -35.163 where: short stacking energy: -35.092 Base-Backbone interact. energy: 0.042 local terms energy: -49.573153 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -3.382 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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -78.930670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.930670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.930670 (E_RNA) where: Base-Base interactions energy: -31.536 where: short stacking energy: -24.459 Base-Backbone interact. energy: -0.586 local terms energy: -46.808328 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -9.973 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -83.610447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.610447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.610447 (E_RNA) where: Base-Base interactions energy: -37.588 where: short stacking energy: -27.669 Base-Backbone interact. energy: -0.083 local terms energy: -45.940024 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -222.496938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.496938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.496938 (E_RNA) where: Base-Base interactions energy: -159.807 where: short stacking energy: -64.829 Base-Backbone interact. energy: -0.123 local terms energy: -62.567402 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -186.423435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.423435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.423435 (E_RNA) where: Base-Base interactions energy: -118.185 where: short stacking energy: -60.008 Base-Backbone interact. energy: -0.023 local terms energy: -68.214612 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -209.919773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.919773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.919773 (E_RNA) where: Base-Base interactions energy: -130.400 where: short stacking energy: -67.389 Base-Backbone interact. energy: -0.846 local terms energy: -78.674022 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -22.778 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: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -183.795439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.795439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.795439 (E_RNA) where: Base-Base interactions energy: -114.915 where: short stacking energy: -51.864 Base-Backbone interact. energy: -0.013 local terms energy: -68.868044 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -177.239999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.239999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.239999 (E_RNA) where: Base-Base interactions energy: -106.797 where: short stacking energy: -53.909 Base-Backbone interact. energy: -0.583 local terms energy: -69.859593 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -131.659413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.659413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.659413 (E_RNA) where: Base-Base interactions energy: -69.386 where: short stacking energy: -40.327 Base-Backbone interact. energy: -1.522 local terms energy: -60.750669 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -96.850834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.850834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.850834 (E_RNA) where: Base-Base interactions energy: -46.662 where: short stacking energy: -46.662 Base-Backbone interact. energy: 0.032 local terms energy: -50.220567 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -74.594855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.594855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.594855 (E_RNA) where: Base-Base interactions energy: -26.994 where: short stacking energy: -26.994 Base-Backbone interact. energy: -0.200 local terms energy: -47.401121 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -69.993953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.993953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.993953 (E_RNA) where: Base-Base interactions energy: -27.345 where: short stacking energy: -22.328 Base-Backbone interact. energy: 2.523 local terms energy: -45.172014 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -2.996 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -82.411628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.411628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.411628 (E_RNA) where: Base-Base interactions energy: -28.624 where: short stacking energy: -23.972 Base-Backbone interact. energy: -0.998 local terms energy: -52.789641 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -3.861 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: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -240.799763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.799763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.799763 (E_RNA) where: Base-Base interactions energy: -173.092 where: short stacking energy: -69.331 Base-Backbone interact. energy: -0.067 local terms energy: -67.641048 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -2.690 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -189.537272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.537272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.537272 (E_RNA) where: Base-Base interactions energy: -119.139 where: short stacking energy: -57.270 Base-Backbone interact. energy: -0.269 local terms energy: -70.129942 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -18.442 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -197.750418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.750418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.750418 (E_RNA) where: Base-Base interactions energy: -119.522 where: short stacking energy: -50.975 Base-Backbone interact. energy: -0.746 local terms energy: -77.481498 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -16.733 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -201.613910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.613910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.613910 (E_RNA) where: Base-Base interactions energy: -127.913 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.008 local terms energy: -73.692854 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -16.724 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -175.615088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.615088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.615088 (E_RNA) where: Base-Base interactions energy: -103.275 where: short stacking energy: -52.866 Base-Backbone interact. energy: -0.019 local terms energy: -72.321219 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -160.839002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.839002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.839002 (E_RNA) where: Base-Base interactions energy: -97.329 where: short stacking energy: -43.889 Base-Backbone interact. energy: -0.090 local terms energy: -63.420030 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -11.158 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -91.782847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.782847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.782847 (E_RNA) where: Base-Base interactions energy: -33.685 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.114 local terms energy: -57.984353 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -4.626 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -96.837478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.837478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.837478 (E_RNA) where: Base-Base interactions energy: -42.425 where: short stacking energy: -30.282 Base-Backbone interact. energy: -1.090 local terms energy: -53.322143 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -73.263119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.263119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.263119 (E_RNA) where: Base-Base interactions energy: -28.062 where: short stacking energy: -25.561 Base-Backbone interact. energy: -0.555 local terms energy: -44.645403 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: 3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -84.116032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.116032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.116032 (E_RNA) where: Base-Base interactions energy: -32.747 where: short stacking energy: -26.891 Base-Backbone interact. energy: -0.130 local terms energy: -51.239081 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -6.857 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -6.228 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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -234.659905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.659905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.659905 (E_RNA) where: Base-Base interactions energy: -167.943 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.066 local terms energy: -66.651821 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -18.322 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -197.227384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.227384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.227384 (E_RNA) where: Base-Base interactions energy: -121.852 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.001 local terms energy: -75.374040 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -20.732 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: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -200.352184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.352184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.352184 (E_RNA) where: Base-Base interactions energy: -127.938 where: short stacking energy: -60.417 Base-Backbone interact. energy: -0.004 local terms energy: -72.410861 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -201.095357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.095357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.095357 (E_RNA) where: Base-Base interactions energy: -130.030 where: short stacking energy: -53.843 Base-Backbone interact. energy: -0.073 local terms energy: -70.992153 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -159.830876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.830876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.830876 (E_RNA) where: Base-Base interactions energy: -99.975 where: short stacking energy: -45.107 Base-Backbone interact. energy: -0.082 local terms energy: -59.774015 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -7.959 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -158.091695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.091695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.091695 (E_RNA) where: Base-Base interactions energy: -100.216 where: short stacking energy: -42.800 Base-Backbone interact. energy: -0.148 local terms energy: -57.727361 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -6.274 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -104.242674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.242674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.242674 (E_RNA) where: Base-Base interactions energy: -46.949 where: short stacking energy: -45.490 Base-Backbone interact. energy: -0.081 local terms energy: -57.212996 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -82.100494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.100494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.100494 (E_RNA) where: Base-Base interactions energy: -33.993 where: short stacking energy: -33.643 Base-Backbone interact. energy: 1.012 local terms energy: -49.119518 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -3.892 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: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -82.902274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.902274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.902274 (E_RNA) where: Base-Base interactions energy: -30.405 where: short stacking energy: -30.405 Base-Backbone interact. energy: 1.063 local terms energy: -53.560858 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -77.360349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.360349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.360349 (E_RNA) where: Base-Base interactions energy: -30.918 where: short stacking energy: -30.036 Base-Backbone interact. energy: 0.463 local terms energy: -46.905240 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -6.933 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -225.063982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.063982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.063982 (E_RNA) where: Base-Base interactions energy: -156.405 where: short stacking energy: -53.783 Base-Backbone interact. energy: -0.137 local terms energy: -68.522571 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -192.676032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.676032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.676032 (E_RNA) where: Base-Base interactions energy: -119.003 where: short stacking energy: -60.123 Base-Backbone interact. energy: -0.216 local terms energy: -73.456757 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -205.067748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.067748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.067748 (E_RNA) where: Base-Base interactions energy: -130.888 where: short stacking energy: -61.894 Base-Backbone interact. energy: -0.004 local terms energy: -74.176070 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -189.027786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.027786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.027786 (E_RNA) where: Base-Base interactions energy: -116.750 where: short stacking energy: -51.586 Base-Backbone interact. energy: -0.038 local terms energy: -72.240423 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -21.054 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -175.055597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.055597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.055597 (E_RNA) where: Base-Base interactions energy: -115.372 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.589 local terms energy: -59.094920 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -158.129969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.129969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.129969 (E_RNA) where: Base-Base interactions energy: -92.629 where: short stacking energy: -51.445 Base-Backbone interact. energy: -0.144 local terms energy: -65.356799 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -104.885777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.885777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.885777 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -31.290 Base-Backbone interact. energy: -0.078 local terms energy: -53.934884 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -86.987708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.987708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.987708 (E_RNA) where: Base-Base interactions energy: -38.236 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.411 local terms energy: -48.340272 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -0.616 tors. eta vs tors. theta energy: -8.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -77.190587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.190587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.190587 (E_RNA) where: Base-Base interactions energy: -28.430 where: short stacking energy: -23.909 Base-Backbone interact. energy: -0.220 local terms energy: -48.541254 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -7.078 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -82.080396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.080396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.080396 (E_RNA) where: Base-Base interactions energy: -35.331 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.053 local terms energy: -46.696006 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -222.992203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.992203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.992203 (E_RNA) where: Base-Base interactions energy: -156.167 where: short stacking energy: -58.619 Base-Backbone interact. energy: -0.164 local terms energy: -66.660936 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -16.666 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -210.199215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.199215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.199215 (E_RNA) where: Base-Base interactions energy: -134.353 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.518 local terms energy: -75.328246 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -202.765508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.765508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.765508 (E_RNA) where: Base-Base interactions energy: -132.218 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.026 local terms energy: -70.520934 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -10.592 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: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -185.818309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.818309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.818309 (E_RNA) where: Base-Base interactions energy: -111.481 where: short stacking energy: -56.269 Base-Backbone interact. energy: 1.017 local terms energy: -75.354492 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -167.608055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.608055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.608055 (E_RNA) where: Base-Base interactions energy: -106.141 where: short stacking energy: -52.176 Base-Backbone interact. energy: 0.099 local terms energy: -61.566618 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -170.730799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.730799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.730799 (E_RNA) where: Base-Base interactions energy: -106.668 where: short stacking energy: -35.891 Base-Backbone interact. energy: -0.210 local terms energy: -63.853416 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -95.318502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.318502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.318502 (E_RNA) where: Base-Base interactions energy: -51.693 where: short stacking energy: -34.078 Base-Backbone interact. energy: -0.968 local terms energy: -42.656857 where: bonds (distance) C4'-P energy: -4.146 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -90.345673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.345673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.345673 (E_RNA) where: Base-Base interactions energy: -38.644 where: short stacking energy: -22.930 Base-Backbone interact. energy: -0.024 local terms energy: -51.678208 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -95.380435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.380435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.380435 (E_RNA) where: Base-Base interactions energy: -44.417 where: short stacking energy: -23.217 Base-Backbone interact. energy: -0.307 local terms energy: -50.656207 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -73.990079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.990079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.990079 (E_RNA) where: Base-Base interactions energy: -26.323 where: short stacking energy: -21.262 Base-Backbone interact. energy: -0.249 local terms energy: -47.418410 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -9.843 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: 1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -222.059723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.059723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.059723 (E_RNA) where: Base-Base interactions energy: -157.194 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.006 local terms energy: -64.860013 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -2.820 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -210.108817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.108817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.108817 (E_RNA) where: Base-Base interactions energy: -139.974 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.313 local terms energy: -69.822322 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -15.642 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -213.735835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.735835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.735835 (E_RNA) where: Base-Base interactions energy: -132.885 where: short stacking energy: -64.757 Base-Backbone interact. energy: 0.566 local terms energy: -81.416193 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -186.608972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.608972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.608972 (E_RNA) where: Base-Base interactions energy: -114.331 where: short stacking energy: -59.350 Base-Backbone interact. energy: -0.001 local terms energy: -72.277262 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -177.376625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.376625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.376625 (E_RNA) where: Base-Base interactions energy: -117.658 where: short stacking energy: -55.505 Base-Backbone interact. energy: -0.100 local terms energy: -59.618645 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -168.518988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.518988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.518988 (E_RNA) where: Base-Base interactions energy: -111.042 where: short stacking energy: -49.614 Base-Backbone interact. energy: -0.369 local terms energy: -57.108280 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -109.669288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.669288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.669288 (E_RNA) where: Base-Base interactions energy: -41.486 where: short stacking energy: -41.486 Base-Backbone interact. energy: -1.726 local terms energy: -66.456998 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -82.663390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.663390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.663390 (E_RNA) where: Base-Base interactions energy: -29.091 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.127 local terms energy: -53.445591 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -6.666 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -105.685381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.685381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.685381 (E_RNA) where: Base-Base interactions energy: -54.560 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.574 local terms energy: -50.551750 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -88.654876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.654876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.654876 (E_RNA) where: Base-Base interactions energy: -32.472 where: short stacking energy: -30.905 Base-Backbone interact. energy: -0.226 local terms energy: -55.956839 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -215.139659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.139659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.139659 (E_RNA) where: Base-Base interactions energy: -140.307 where: short stacking energy: -62.739 Base-Backbone interact. energy: 1.241 local terms energy: -76.073859 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -221.913498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.913498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.913498 (E_RNA) where: Base-Base interactions energy: -154.500 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.177 local terms energy: -67.236233 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -209.444535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.444535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.444535 (E_RNA) where: Base-Base interactions energy: -131.787 where: short stacking energy: -65.573 Base-Backbone interact. energy: -0.014 local terms energy: -77.643505 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -20.015 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: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -194.438762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.438762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.438762 (E_RNA) where: Base-Base interactions energy: -125.929 where: short stacking energy: -53.810 Base-Backbone interact. energy: -0.097 local terms energy: -68.412395 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -163.329836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.329836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.329836 (E_RNA) where: Base-Base interactions energy: -104.788 where: short stacking energy: -48.262 Base-Backbone interact. energy: -0.089 local terms energy: -58.452411 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -16.385 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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -160.936707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.936707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.936707 (E_RNA) where: Base-Base interactions energy: -101.086 where: short stacking energy: -52.594 Base-Backbone interact. energy: -0.066 local terms energy: -59.784332 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -87.313404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.313404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.313404 (E_RNA) where: Base-Base interactions energy: -33.050 where: short stacking energy: -31.143 Base-Backbone interact. energy: -0.098 local terms energy: -54.165443 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -95.906749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.906749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.906749 (E_RNA) where: Base-Base interactions energy: -49.266 where: short stacking energy: -26.618 Base-Backbone interact. energy: -0.330 local terms energy: -46.309988 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -88.689894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.689894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.689894 (E_RNA) where: Base-Base interactions energy: -41.595 where: short stacking energy: -20.315 Base-Backbone interact. energy: -0.309 local terms energy: -46.785660 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -85.324366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.324366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.324366 (E_RNA) where: Base-Base interactions energy: -36.337 where: short stacking energy: -21.371 Base-Backbone interact. energy: -0.260 local terms energy: -48.727134 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -3.302 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: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -218.043082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.043082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.043082 (E_RNA) where: Base-Base interactions energy: -150.298 where: short stacking energy: -64.498 Base-Backbone interact. energy: -1.231 local terms energy: -66.513831 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -14.299 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -224.900033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.900033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.900033 (E_RNA) where: Base-Base interactions energy: -144.721 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.002 local terms energy: -80.177598 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -201.796137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.796137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.796137 (E_RNA) where: Base-Base interactions energy: -129.496 where: short stacking energy: -55.916 Base-Backbone interact. energy: -0.067 local terms energy: -72.233084 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -17.561 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: 198 Temperature: 1.050000 Total energy: -194.797341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.797341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.797341 (E_RNA) where: Base-Base interactions energy: -119.267 where: short stacking energy: -58.157 Base-Backbone interact. energy: -1.742 local terms energy: -73.787943 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -161.971190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.971190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.971190 (E_RNA) where: Base-Base interactions energy: -104.330 where: short stacking energy: -53.491 Base-Backbone interact. energy: -0.091 local terms energy: -57.549562 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -152.149480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.149480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.149480 (E_RNA) where: Base-Base interactions energy: -89.901 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.048 local terms energy: -62.200509 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -90.644181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.644181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.644181 (E_RNA) where: Base-Base interactions energy: -32.159 where: short stacking energy: -25.359 Base-Backbone interact. energy: -0.146 local terms energy: -58.338796 where: bonds (distance) C4'-P energy: -5.247 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -13.137 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -106.394057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.394057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.394057 (E_RNA) where: Base-Base interactions energy: -53.368 where: short stacking energy: -37.373 Base-Backbone interact. energy: 2.444 local terms energy: -55.469700 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -8.400 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -91.214865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.214865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.214865 (E_RNA) where: Base-Base interactions energy: -38.259 where: short stacking energy: -22.649 Base-Backbone interact. energy: -0.282 local terms energy: -52.674268 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -71.755638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.755638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.755638 (E_RNA) where: Base-Base interactions energy: -28.389 where: short stacking energy: -22.021 Base-Backbone interact. energy: -0.317 local terms energy: -43.049419 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -6.580 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -233.684582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.684582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.684582 (E_RNA) where: Base-Base interactions energy: -165.042 where: short stacking energy: -65.883 Base-Backbone interact. energy: -0.512 local terms energy: -68.130635 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -202.457854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.457854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.457854 (E_RNA) where: Base-Base interactions energy: -130.282 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.008 local terms energy: -72.168122 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -193.430587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.430587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.430587 (E_RNA) where: Base-Base interactions energy: -125.395 where: short stacking energy: -56.714 Base-Backbone interact. energy: 0.236 local terms energy: -68.271474 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -192.964923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.964923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.964923 (E_RNA) where: Base-Base interactions energy: -123.565 where: short stacking energy: -63.365 Base-Backbone interact. energy: -0.056 local terms energy: -69.343094 where: bonds (distance) C4'-P energy: -8.983 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -20.775 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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -169.021983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.021983 (E_RNA) where: Base-Base interactions energy: -103.543 where: short stacking energy: -50.087 Base-Backbone interact. energy: -0.151 local terms energy: -65.328030 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -163.275752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.275752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.275752 (E_RNA) where: Base-Base interactions energy: -96.323 where: short stacking energy: -49.846 Base-Backbone interact. energy: -0.664 local terms energy: -66.288410 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -11.334 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -95.966425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.966425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.966425 (E_RNA) where: Base-Base interactions energy: -38.587 where: short stacking energy: -38.587 Base-Backbone interact. energy: -0.246 local terms energy: -57.133179 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -89.725483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.725483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.725483 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -28.341 Base-Backbone interact. energy: -0.236 local terms energy: -51.532535 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -9.206 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -97.381147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.381147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.381147 (E_RNA) where: Base-Base interactions energy: -42.699 where: short stacking energy: -25.901 Base-Backbone interact. energy: -0.124 local terms energy: -54.557638 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -9.386 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -79.301050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.301050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.301050 (E_RNA) where: Base-Base interactions energy: -30.657 where: short stacking energy: -28.178 Base-Backbone interact. energy: -0.810 local terms energy: -47.833279 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -2.407 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: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -227.653287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.653287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.653287 (E_RNA) where: Base-Base interactions energy: -159.490 where: short stacking energy: -55.933 Base-Backbone interact. energy: -0.643 local terms energy: -67.521017 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -201.369389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.369389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.369389 (E_RNA) where: Base-Base interactions energy: -122.803 where: short stacking energy: -58.958 Base-Backbone interact. energy: -0.039 local terms energy: -78.527397 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -203.914518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.914518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.914518 (E_RNA) where: Base-Base interactions energy: -128.339 where: short stacking energy: -61.642 Base-Backbone interact. energy: -0.017 local terms energy: -75.558559 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -9.000 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -203.577512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.577512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.577512 (E_RNA) where: Base-Base interactions energy: -124.013 where: short stacking energy: -53.834 Base-Backbone interact. energy: 0.092 local terms energy: -79.656095 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -171.963371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.963371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.963371 (E_RNA) where: Base-Base interactions energy: -114.307 where: short stacking energy: -50.085 Base-Backbone interact. energy: -0.824 local terms energy: -56.832766 where: bonds (distance) C4'-P energy: -7.653 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -12.916 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -158.310404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.310404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.310404 (E_RNA) where: Base-Base interactions energy: -101.354 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.072 local terms energy: -56.885195 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -106.910836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.910836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.910836 (E_RNA) where: Base-Base interactions energy: -58.968 where: short stacking energy: -36.830 Base-Backbone interact. energy: 0.155 local terms energy: -48.098517 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -0.098 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -87.462648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.462648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.462648 (E_RNA) where: Base-Base interactions energy: -36.485 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.284 local terms energy: -50.693351 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -92.843410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.843410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.843410 (E_RNA) where: Base-Base interactions energy: -56.998 where: short stacking energy: -28.193 Base-Backbone interact. energy: -0.584 local terms energy: -35.260582 where: bonds (distance) C4'-P energy: -8.593 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -4.494 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -72.967497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.967497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.967497 (E_RNA) where: Base-Base interactions energy: -26.527 where: short stacking energy: -26.527 Base-Backbone interact. energy: -0.537 local terms energy: -45.903923 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: 1.395 tors. eta vs tors. theta energy: -3.347 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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -229.151639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.151639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.151639 (E_RNA) where: Base-Base interactions energy: -159.650 where: short stacking energy: -59.158 Base-Backbone interact. energy: -0.104 local terms energy: -69.398220 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -210.697317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.697317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.697317 (E_RNA) where: Base-Base interactions energy: -129.760 where: short stacking energy: -65.091 Base-Backbone interact. energy: -0.070 local terms energy: -80.867448 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -20.352 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: 201 Temperature: 1.000000 Total energy: -188.762058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.762058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.762058 (E_RNA) where: Base-Base interactions energy: -118.410 where: short stacking energy: -56.918 Base-Backbone interact. energy: -3.015 local terms energy: -67.337146 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -195.496847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.496847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.496847 (E_RNA) where: Base-Base interactions energy: -120.442 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.399 local terms energy: -74.655913 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -194.528573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.528573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.528573 (E_RNA) where: Base-Base interactions energy: -115.098 where: short stacking energy: -51.278 Base-Backbone interact. energy: -0.001 local terms energy: -79.429310 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -175.891516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.891516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.891516 (E_RNA) where: Base-Base interactions energy: -112.661 where: short stacking energy: -52.023 Base-Backbone interact. energy: -0.083 local terms energy: -63.147642 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -93.338501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.338501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.338501 (E_RNA) where: Base-Base interactions energy: -35.497 where: short stacking energy: -23.025 Base-Backbone interact. energy: -0.354 local terms energy: -57.487226 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -4.934 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -86.970810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.970810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.970810 (E_RNA) where: Base-Base interactions energy: -30.650 where: short stacking energy: -26.956 Base-Backbone interact. energy: 0.151 local terms energy: -56.471812 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -75.921072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.921072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.921072 (E_RNA) where: Base-Base interactions energy: -28.511 where: short stacking energy: -18.813 Base-Backbone interact. energy: 1.236 local terms energy: -48.646571 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -3.409 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -77.843805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.843805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.843805 (E_RNA) where: Base-Base interactions energy: -32.812 where: short stacking energy: -27.712 Base-Backbone interact. energy: 0.895 local terms energy: -45.926494 where: bonds (distance) C4'-P energy: -7.860 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -5.261 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -219.424586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.424586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.424586 (E_RNA) where: Base-Base interactions energy: -149.423 where: short stacking energy: -52.144 Base-Backbone interact. energy: -0.207 local terms energy: -69.794795 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -12.916 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -206.409353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.409353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.409353 (E_RNA) where: Base-Base interactions energy: -131.678 where: short stacking energy: -67.864 Base-Backbone interact. energy: -0.003 local terms energy: -74.728301 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -19.521 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -189.480713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.480713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.480713 (E_RNA) where: Base-Base interactions energy: -124.830 where: short stacking energy: -59.561 Base-Backbone interact. energy: -0.015 local terms energy: -64.636022 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -159.001394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.001394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.001394 (E_RNA) where: Base-Base interactions energy: -88.959 where: short stacking energy: -51.606 Base-Backbone interact. energy: -0.006 local terms energy: -70.036364 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -13.655 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: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -186.378086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.378086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.378086 (E_RNA) where: Base-Base interactions energy: -115.273 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.492 local terms energy: -70.612864 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -174.014488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.014488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.014488 (E_RNA) where: Base-Base interactions energy: -105.830 where: short stacking energy: -48.335 Base-Backbone interact. energy: -0.077 local terms energy: -68.107311 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -96.110223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.110223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110223 (E_RNA) where: Base-Base interactions energy: -37.802 where: short stacking energy: -37.802 Base-Backbone interact. energy: -0.006 local terms energy: -58.302237 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -80.233449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.233449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.233449 (E_RNA) where: Base-Base interactions energy: -28.130 where: short stacking energy: -25.726 Base-Backbone interact. energy: -0.394 local terms energy: -51.709922 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -71.058689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.058689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.058689 (E_RNA) where: Base-Base interactions energy: -23.504 where: short stacking energy: -23.504 Base-Backbone interact. energy: -0.323 local terms energy: -47.231606 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -1.745 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -113.068877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.068877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.068877 (E_RNA) where: Base-Base interactions energy: -67.049 where: short stacking energy: -35.549 Base-Backbone interact. energy: 4.331 local terms energy: -50.350805 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -230.615188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.615188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.615188 (E_RNA) where: Base-Base interactions energy: -159.815 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.111 local terms energy: -70.689112 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -198.376388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.376388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.376388 (E_RNA) where: Base-Base interactions energy: -128.369 where: short stacking energy: -61.958 Base-Backbone interact. energy: -0.149 local terms energy: -69.858358 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -196.390659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.390659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.390659 (E_RNA) where: Base-Base interactions energy: -125.049 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.193 local terms energy: -71.149091 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -191.965870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.965870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.965870 (E_RNA) where: Base-Base interactions energy: -124.466 where: short stacking energy: -49.783 Base-Backbone interact. energy: -0.255 local terms energy: -67.245498 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -179.644249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.644249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.644249 (E_RNA) where: Base-Base interactions energy: -112.159 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.020 local terms energy: -67.464637 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -17.025 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -96.624369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.624369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.624369 (E_RNA) where: Base-Base interactions energy: -45.908 where: short stacking energy: -43.600 Base-Backbone interact. energy: -0.138 local terms energy: -50.579205 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -159.046826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.046826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.046826 (E_RNA) where: Base-Base interactions energy: -93.998 where: short stacking energy: -53.873 Base-Backbone interact. energy: -0.024 local terms energy: -65.024292 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -12.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -94.469519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.469519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.469519 (E_RNA) where: Base-Base interactions energy: -37.261 where: short stacking energy: -27.132 Base-Backbone interact. energy: -0.211 local terms energy: -56.998214 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -6.363 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -71.893139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.893139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.893139 (E_RNA) where: Base-Base interactions energy: -16.498 where: short stacking energy: -16.498 Base-Backbone interact. energy: -0.156 local terms energy: -55.238838 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -117.117381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.117381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.117381 (E_RNA) where: Base-Base interactions energy: -70.297 where: short stacking energy: -30.531 Base-Backbone interact. energy: -0.546 local terms energy: -46.273635 where: bonds (distance) C4'-P energy: -10.125 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -7.180 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -199.460936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.460936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.460936 (E_RNA) where: Base-Base interactions energy: -126.109 where: short stacking energy: -63.316 Base-Backbone interact. energy: -0.002 local terms energy: -73.349778 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -19.741 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -224.422494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.422494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.422494 (E_RNA) where: Base-Base interactions energy: -151.620 where: short stacking energy: -58.580 Base-Backbone interact. energy: -0.814 local terms energy: -71.988139 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -206.066510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.066510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.066510 (E_RNA) where: Base-Base interactions energy: -134.068 where: short stacking energy: -62.707 Base-Backbone interact. energy: -0.003 local terms energy: -71.996072 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -21.252 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -175.426191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.426191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.426191 (E_RNA) where: Base-Base interactions energy: -102.404 where: short stacking energy: -44.964 Base-Backbone interact. energy: -0.580 local terms energy: -72.442172 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -164.494424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.494424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.494424 (E_RNA) where: Base-Base interactions energy: -103.489 where: short stacking energy: -50.345 Base-Backbone interact. energy: 1.555 local terms energy: -62.560627 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -11.164 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: 204 Temperature: 1.150000 Total energy: -118.441862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.441862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.441862 (E_RNA) where: Base-Base interactions energy: -62.593 where: short stacking energy: -34.777 Base-Backbone interact. energy: -0.130 local terms energy: -55.718353 where: bonds (distance) C4'-P energy: -4.869 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -6.913 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -152.519312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.519312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.519312 (E_RNA) where: Base-Base interactions energy: -83.693 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.011 local terms energy: -68.815501 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -114.048968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.048968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.048968 (E_RNA) where: Base-Base interactions energy: -67.264 where: short stacking energy: -30.069 Base-Backbone interact. energy: -0.637 local terms energy: -46.148164 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -74.605140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.605140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.605140 (E_RNA) where: Base-Base interactions energy: -22.061 where: short stacking energy: -12.707 Base-Backbone interact. energy: -1.240 local terms energy: -51.304003 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: 2.277 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -69.493589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.493589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.493589 (E_RNA) where: Base-Base interactions energy: -30.232 where: short stacking energy: -19.467 Base-Backbone interact. energy: -1.074 local terms energy: -38.187748 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: 4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -208.222318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.222318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.222318 (E_RNA) where: Base-Base interactions energy: -133.666 where: short stacking energy: -69.724 Base-Backbone interact. energy: -0.000 local terms energy: -74.556251 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -22.044 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: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -216.924729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.924729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.924729 (E_RNA) where: Base-Base interactions energy: -151.722 where: short stacking energy: -56.733 Base-Backbone interact. energy: -0.049 local terms energy: -65.153630 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -201.920086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.920086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.920086 (E_RNA) where: Base-Base interactions energy: -122.720 where: short stacking energy: -64.305 Base-Backbone interact. energy: -0.722 local terms energy: -78.477466 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -23.393 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -195.173271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.173271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.173271 (E_RNA) where: Base-Base interactions energy: -124.216 where: short stacking energy: -57.590 Base-Backbone interact. energy: -0.010 local terms energy: -70.947080 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -18.621 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -170.911266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.911266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.911266 (E_RNA) where: Base-Base interactions energy: -109.499 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.315 local terms energy: -61.096976 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -11.791 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: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -106.791930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.791930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.791930 (E_RNA) where: Base-Base interactions energy: -52.224 where: short stacking energy: -26.928 Base-Backbone interact. energy: -1.313 local terms energy: -53.254487 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -83.529479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.529479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.529479 (E_RNA) where: Base-Base interactions energy: -31.868 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.894 local terms energy: -50.768228 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -81.041848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.041848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.041848 (E_RNA) where: Base-Base interactions energy: -26.128 where: short stacking energy: -19.357 Base-Backbone interact. energy: -1.372 local terms energy: -53.541758 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -2.386 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -89.546927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.546927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.546927 (E_RNA) where: Base-Base interactions energy: -42.229 where: short stacking energy: -42.200 Base-Backbone interact. energy: -1.248 local terms energy: -46.070470 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -76.740675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.740675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.740675 (E_RNA) where: Base-Base interactions energy: -32.016 where: short stacking energy: -30.125 Base-Backbone interact. energy: -0.085 local terms energy: -44.639328 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -218.394838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.394838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.394838 (E_RNA) where: Base-Base interactions energy: -153.523 where: short stacking energy: -68.126 Base-Backbone interact. energy: -0.030 local terms energy: -64.841375 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -15.634 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -209.885818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.885818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.885818 (E_RNA) where: Base-Base interactions energy: -132.387 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.001 local terms energy: -77.497409 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.504 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -205.313855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.313855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.313855 (E_RNA) where: Base-Base interactions energy: -141.157 where: short stacking energy: -61.635 Base-Backbone interact. energy: -0.082 local terms energy: -64.075655 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -2.259 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -213.459918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.459918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.459918 (E_RNA) where: Base-Base interactions energy: -132.437 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.135 local terms energy: -80.888182 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -17.364 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -205.636469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.636469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.636469 (E_RNA) where: Base-Base interactions energy: -140.934 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.210 local terms energy: -64.492146 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -96.747674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.747674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.747674 (E_RNA) where: Base-Base interactions energy: -39.687 where: short stacking energy: -39.573 Base-Backbone interact. energy: -0.103 local terms energy: -56.957450 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.115 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -88.182866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.182866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.182866 (E_RNA) where: Base-Base interactions energy: -35.373 where: short stacking energy: -31.904 Base-Backbone interact. energy: 0.046 local terms energy: -52.855034 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -85.280278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.280278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.280278 (E_RNA) where: Base-Base interactions energy: -34.135 where: short stacking energy: -33.631 Base-Backbone interact. energy: -0.194 local terms energy: -50.951324 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -82.598941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.598941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.598941 (E_RNA) where: Base-Base interactions energy: -32.854 where: short stacking energy: -32.854 Base-Backbone interact. energy: -0.084 local terms energy: -49.660157 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -76.666616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.666616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.666616 (E_RNA) where: Base-Base interactions energy: -27.356 where: short stacking energy: -25.289 Base-Backbone interact. energy: -0.079 local terms energy: -49.232031 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -9.489 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -4.808 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: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -209.429089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.429089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.429089 (E_RNA) where: Base-Base interactions energy: -142.628 where: short stacking energy: -51.414 Base-Backbone interact. energy: -0.406 local terms energy: -66.395260 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -207.246214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.246214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.246214 (E_RNA) where: Base-Base interactions energy: -134.403 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.279 local terms energy: -72.564165 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -16.792 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: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -198.569924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.569924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.569924 (E_RNA) where: Base-Base interactions energy: -122.217 where: short stacking energy: -66.648 Base-Backbone interact. energy: -1.108 local terms energy: -75.244824 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -17.468 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: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -202.458068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.458068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.458068 (E_RNA) where: Base-Base interactions energy: -129.579 where: short stacking energy: -53.745 Base-Backbone interact. energy: -0.128 local terms energy: -72.750994 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -16.382 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -189.457755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.457755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.457755 (E_RNA) where: Base-Base interactions energy: -116.958 where: short stacking energy: -52.151 Base-Backbone interact. energy: -0.151 local terms energy: -72.348403 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -93.585765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.585765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.585765 (E_RNA) where: Base-Base interactions energy: -36.674 where: short stacking energy: -35.864 Base-Backbone interact. energy: -0.142 local terms energy: -56.769545 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -3.994 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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -116.830722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.830722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.830722 (E_RNA) where: Base-Base interactions energy: -59.712 where: short stacking energy: -40.278 Base-Backbone interact. energy: -0.494 local terms energy: -56.625534 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -5.876 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -76.102744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.102744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.102744 (E_RNA) where: Base-Base interactions energy: -31.370 where: short stacking energy: -31.004 Base-Backbone interact. energy: -0.332 local terms energy: -44.400598 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -0.559 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: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -81.275274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.275274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.275274 (E_RNA) where: Base-Base interactions energy: -31.583 where: short stacking energy: -31.583 Base-Backbone interact. energy: -0.223 local terms energy: -49.468785 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -83.464605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.464605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.464605 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -23.362 Base-Backbone interact. energy: -0.107 local terms energy: -36.177597 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -207.146828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.146828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.146828 (E_RNA) where: Base-Base interactions energy: -132.211 where: short stacking energy: -55.865 Base-Backbone interact. energy: -0.305 local terms energy: -74.631149 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -200.058339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.058339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.058339 (E_RNA) where: Base-Base interactions energy: -128.846 where: short stacking energy: -55.473 Base-Backbone interact. energy: 0.878 local terms energy: -72.089886 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -15.754 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -198.584741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.584741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.584741 (E_RNA) where: Base-Base interactions energy: -127.533 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.024 local terms energy: -71.027316 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -176.326188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.326188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.326188 (E_RNA) where: Base-Base interactions energy: -110.005 where: short stacking energy: -48.102 Base-Backbone interact. energy: -0.005 local terms energy: -66.316257 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -186.095679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.095679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.095679 (E_RNA) where: Base-Base interactions energy: -120.757 where: short stacking energy: -59.012 Base-Backbone interact. energy: -1.213 local terms energy: -64.126433 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -99.943133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.943133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.943133 (E_RNA) where: Base-Base interactions energy: -46.514 where: short stacking energy: -38.428 Base-Backbone interact. energy: -0.044 local terms energy: -53.384769 where: bonds (distance) C4'-P energy: -7.673 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -5.679 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -106.069085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.069085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.069085 (E_RNA) where: Base-Base interactions energy: -65.846 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.296 local terms energy: -39.927836 where: bonds (distance) C4'-P energy: -6.322 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -3.610 flat angles P-C4'-P energy: -8.609 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -84.665037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.665037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.665037 (E_RNA) where: Base-Base interactions energy: -29.713 where: short stacking energy: -29.713 Base-Backbone interact. energy: -0.035 local terms energy: -54.916857 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -79.373740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.373740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.373740 (E_RNA) where: Base-Base interactions energy: -26.708 where: short stacking energy: -24.928 Base-Backbone interact. energy: -0.124 local terms energy: -52.542412 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -76.519070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.519070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.519070 (E_RNA) where: Base-Base interactions energy: -31.459 where: short stacking energy: -24.767 Base-Backbone interact. energy: -0.256 local terms energy: -44.804167 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: 2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -200.069496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.069496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.069496 (E_RNA) where: Base-Base interactions energy: -132.033 where: short stacking energy: -61.627 Base-Backbone interact. energy: -0.197 local terms energy: -67.839424 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -200.892776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.892776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.892776 (E_RNA) where: Base-Base interactions energy: -133.452 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.036 local terms energy: -67.404962 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -13.528 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: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -196.404607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.404607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.404607 (E_RNA) where: Base-Base interactions energy: -130.139 where: short stacking energy: -64.498 Base-Backbone interact. energy: -0.001 local terms energy: -66.264566 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -14.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -183.518323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.518323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.518323 (E_RNA) where: Base-Base interactions energy: -110.397 where: short stacking energy: -56.482 Base-Backbone interact. energy: 0.177 local terms energy: -73.298244 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -16.363 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -171.662799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.662799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.662799 (E_RNA) where: Base-Base interactions energy: -107.050 where: short stacking energy: -51.466 Base-Backbone interact. energy: -0.143 local terms energy: -64.470627 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -94.686338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.686338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.686338 (E_RNA) where: Base-Base interactions energy: -43.353 where: short stacking energy: -36.342 Base-Backbone interact. energy: -0.203 local terms energy: -51.131010 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -91.678089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.678089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.678089 (E_RNA) where: Base-Base interactions energy: -40.167 where: short stacking energy: -30.546 Base-Backbone interact. energy: -0.287 local terms energy: -51.224152 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -74.980084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.980084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.980084 (E_RNA) where: Base-Base interactions energy: -30.929 where: short stacking energy: -21.309 Base-Backbone interact. energy: -0.058 local terms energy: -43.992968 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -93.026184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.026184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.026184 (E_RNA) where: Base-Base interactions energy: -38.345 where: short stacking energy: -29.233 Base-Backbone interact. energy: -0.654 local terms energy: -54.027331 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -86.560313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.560313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.560313 (E_RNA) where: Base-Base interactions energy: -41.271 where: short stacking energy: -30.771 Base-Backbone interact. energy: -0.278 local terms energy: -45.011504 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -7.570 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -212.029920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.029920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.029920 (E_RNA) where: Base-Base interactions energy: -142.616 where: short stacking energy: -52.968 Base-Backbone interact. energy: 0.464 local terms energy: -69.877591 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -196.708863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.708863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.708863 (E_RNA) where: Base-Base interactions energy: -130.677 where: short stacking energy: -64.146 Base-Backbone interact. energy: 0.623 local terms energy: -66.654366 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -19.629 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: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -194.433323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.433323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.433323 (E_RNA) where: Base-Base interactions energy: -120.283 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.089 local terms energy: -74.061885 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -21.483 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -198.805650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.805650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.805650 (E_RNA) where: Base-Base interactions energy: -132.202 where: short stacking energy: -59.065 Base-Backbone interact. energy: -0.365 local terms energy: -66.239102 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -164.864132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.864132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.864132 (E_RNA) where: Base-Base interactions energy: -104.088 where: short stacking energy: -55.506 Base-Backbone interact. energy: -0.196 local terms energy: -60.580304 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -11.627 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: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -91.252208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.252208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.252208 (E_RNA) where: Base-Base interactions energy: -37.574 where: short stacking energy: -32.869 Base-Backbone interact. energy: -0.053 local terms energy: -53.624602 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -6.551 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -95.299108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.299108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.299108 (E_RNA) where: Base-Base interactions energy: -38.086 where: short stacking energy: -38.086 Base-Backbone interact. energy: -0.249 local terms energy: -56.964095 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -6.008 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -81.700436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.700436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.700436 (E_RNA) where: Base-Base interactions energy: -25.766 where: short stacking energy: -25.240 Base-Backbone interact. energy: -0.661 local terms energy: -55.274087 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -82.327901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.327901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.327901 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -19.343 Base-Backbone interact. energy: -0.234 local terms energy: -47.514753 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -3.178 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -78.703630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.703630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.703630 (E_RNA) where: Base-Base interactions energy: -27.178 where: short stacking energy: -12.283 Base-Backbone interact. energy: -0.105 local terms energy: -51.420730 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -226.676424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.676424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.676424 (E_RNA) where: Base-Base interactions energy: -152.489 where: short stacking energy: -66.866 Base-Backbone interact. energy: -0.053 local terms energy: -74.134525 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -195.705682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.705682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.705682 (E_RNA) where: Base-Base interactions energy: -120.067 where: short stacking energy: -64.929 Base-Backbone interact. energy: -0.019 local terms energy: -75.619906 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -19.670 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -202.252180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.252180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.252180 (E_RNA) where: Base-Base interactions energy: -130.654 where: short stacking energy: -62.834 Base-Backbone interact. energy: -0.170 local terms energy: -71.428096 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -190.684289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.684289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.684289 (E_RNA) where: Base-Base interactions energy: -123.061 where: short stacking energy: -56.292 Base-Backbone interact. energy: 0.521 local terms energy: -68.144529 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -14.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -166.918299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.918299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.918299 (E_RNA) where: Base-Base interactions energy: -99.837 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.102 local terms energy: -66.978864 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -11.703 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: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -104.024871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.024871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.024871 (E_RNA) where: Base-Base interactions energy: -45.786 where: short stacking energy: -38.392 Base-Backbone interact. energy: -0.044 local terms energy: -58.194658 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -85.827554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.827554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.827554 (E_RNA) where: Base-Base interactions energy: -33.629 where: short stacking energy: -18.520 Base-Backbone interact. energy: -0.867 local terms energy: -51.331560 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -1.650 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: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -82.627092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.627092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.627092 (E_RNA) where: Base-Base interactions energy: -30.547 where: short stacking energy: -30.547 Base-Backbone interact. energy: -0.161 local terms energy: -51.918691 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -82.787082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.787082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.787082 (E_RNA) where: Base-Base interactions energy: -33.239 where: short stacking energy: -33.239 Base-Backbone interact. energy: -0.238 local terms energy: -49.309358 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -79.109996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.109996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.109996 (E_RNA) where: Base-Base interactions energy: -24.724 where: short stacking energy: -24.724 Base-Backbone interact. energy: -1.139 local terms energy: -53.247191 where: bonds (distance) C4'-P energy: -9.969 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -4.539 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: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -222.555319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.555319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.555319 (E_RNA) where: Base-Base interactions energy: -150.139 where: short stacking energy: -59.636 Base-Backbone interact. energy: -0.369 local terms energy: -72.047480 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -182.940052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.940052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.940052 (E_RNA) where: Base-Base interactions energy: -118.346 where: short stacking energy: -46.826 Base-Backbone interact. energy: -1.277 local terms energy: -63.317320 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -196.331834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.331834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.331834 (E_RNA) where: Base-Base interactions energy: -131.010 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.910 local terms energy: -64.411163 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -2.882 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -186.535889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.535889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.535889 (E_RNA) where: Base-Base interactions energy: -119.864 where: short stacking energy: -54.745 Base-Backbone interact. energy: -0.101 local terms energy: -66.570482 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -152.997788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.997788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.997788 (E_RNA) where: Base-Base interactions energy: -90.441 where: short stacking energy: -37.900 Base-Backbone interact. energy: -0.378 local terms energy: -62.178141 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -10.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -98.164104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.164104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.164104 (E_RNA) where: Base-Base interactions energy: -33.008 where: short stacking energy: -33.008 Base-Backbone interact. energy: -0.186 local terms energy: -64.970878 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -9.569 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -97.362698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.362698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.362698 (E_RNA) where: Base-Base interactions energy: -39.152 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.109 local terms energy: -58.101171 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -88.484625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.484625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.484625 (E_RNA) where: Base-Base interactions energy: -37.538 where: short stacking energy: -24.561 Base-Backbone interact. energy: 0.251 local terms energy: -51.197928 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -81.404440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.404440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.404440 (E_RNA) where: Base-Base interactions energy: -27.614 where: short stacking energy: -27.355 Base-Backbone interact. energy: -0.231 local terms energy: -53.559431 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -5.466 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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -80.263179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.263179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.263179 (E_RNA) where: Base-Base interactions energy: -27.390 where: short stacking energy: -27.390 Base-Backbone interact. energy: 0.202 local terms energy: -53.074763 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -3.028 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -223.690546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.690546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.690546 (E_RNA) where: Base-Base interactions energy: -154.333 where: short stacking energy: -64.027 Base-Backbone interact. energy: -0.049 local terms energy: -69.308168 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -221.756492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.756492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.756492 (E_RNA) where: Base-Base interactions energy: -149.212 where: short stacking energy: -72.922 Base-Backbone interact. energy: -0.023 local terms energy: -72.521340 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -19.767 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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -203.006563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.006563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.006563 (E_RNA) where: Base-Base interactions energy: -132.697 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.343 local terms energy: -69.966803 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -187.344791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.344791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.344791 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -49.064 Base-Backbone interact. energy: -0.105 local terms energy: -69.374272 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -16.833 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -139.296941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.296941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.296941 (E_RNA) where: Base-Base interactions energy: -78.781 where: short stacking energy: -41.508 Base-Backbone interact. energy: -0.228 local terms energy: -60.288317 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -7.672 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -127.317312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.317312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.317312 (E_RNA) where: Base-Base interactions energy: -74.394 where: short stacking energy: -36.161 Base-Backbone interact. energy: -0.523 local terms energy: -52.399620 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -98.451332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.451332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.451332 (E_RNA) where: Base-Base interactions energy: -46.641 where: short stacking energy: -40.116 Base-Backbone interact. energy: -0.013 local terms energy: -51.796718 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -9.242 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -94.406899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.406899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.406899 (E_RNA) where: Base-Base interactions energy: -49.373 where: short stacking energy: -25.238 Base-Backbone interact. energy: -0.162 local terms energy: -44.871978 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -0.117 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: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -86.813063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.813063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.813063 (E_RNA) where: Base-Base interactions energy: -35.821 where: short stacking energy: -35.821 Base-Backbone interact. energy: -0.421 local terms energy: -50.570671 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -73.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.639748 (E_RNA) where: Base-Base interactions energy: -28.245 where: short stacking energy: -28.245 Base-Backbone interact. energy: -0.101 local terms energy: -45.294371 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -221.158661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.158661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.158661 (E_RNA) where: Base-Base interactions energy: -150.363 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.702 local terms energy: -70.093079 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -17.087 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: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -218.656684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.656684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.656684 (E_RNA) where: Base-Base interactions energy: -146.812 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.051 local terms energy: -71.794416 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -200.791256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.791256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.791256 (E_RNA) where: Base-Base interactions energy: -125.623 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.029 local terms energy: -75.139851 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -179.216924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.216924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.216924 (E_RNA) where: Base-Base interactions energy: -116.437 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.177 local terms energy: -62.603570 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -141.897192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.897192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.897192 (E_RNA) where: Base-Base interactions energy: -74.584 where: short stacking energy: -45.802 Base-Backbone interact. energy: -0.509 local terms energy: -66.804159 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -119.452751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.452751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.452751 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -32.540 Base-Backbone interact. energy: -0.210 local terms energy: -53.301324 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -100.641297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.641297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.641297 (E_RNA) where: Base-Base interactions energy: -56.327 where: short stacking energy: -46.704 Base-Backbone interact. energy: -0.072 local terms energy: -44.242181 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -9.190 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -85.033295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.033295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.033295 (E_RNA) where: Base-Base interactions energy: -27.137 where: short stacking energy: -27.137 Base-Backbone interact. energy: -0.062 local terms energy: -57.834539 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -88.372164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.372164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.372164 (E_RNA) where: Base-Base interactions energy: -44.411 where: short stacking energy: -30.039 Base-Backbone interact. energy: -0.352 local terms energy: -43.609144 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -70.294907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.294907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.294907 (E_RNA) where: Base-Base interactions energy: -18.905 where: short stacking energy: -12.061 Base-Backbone interact. energy: -0.169 local terms energy: -51.221088 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: 3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -224.805495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.805495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.805495 (E_RNA) where: Base-Base interactions energy: -158.880 where: short stacking energy: -59.395 Base-Backbone interact. energy: -0.586 local terms energy: -65.339324 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -17.076 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -201.938679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.938679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.938679 (E_RNA) where: Base-Base interactions energy: -131.187 where: short stacking energy: -61.208 Base-Backbone interact. energy: -0.020 local terms energy: -70.731000 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -205.957112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.957112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.957112 (E_RNA) where: Base-Base interactions energy: -129.321 where: short stacking energy: -63.687 Base-Backbone interact. energy: -0.146 local terms energy: -76.489813 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -179.434054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.434054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.434054 (E_RNA) where: Base-Base interactions energy: -115.111 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.019 local terms energy: -64.304182 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -152.461135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.461135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.461135 (E_RNA) where: Base-Base interactions energy: -89.973 where: short stacking energy: -45.443 Base-Backbone interact. energy: -0.289 local terms energy: -62.198596 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -136.406407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.406407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.406407 (E_RNA) where: Base-Base interactions energy: -83.974 where: short stacking energy: -36.060 Base-Backbone interact. energy: -0.194 local terms energy: -52.238413 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -89.067804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.067804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.067804 (E_RNA) where: Base-Base interactions energy: -32.963 where: short stacking energy: -23.883 Base-Backbone interact. energy: 0.230 local terms energy: -56.335184 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -8.428 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -86.321239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.321239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.321239 (E_RNA) where: Base-Base interactions energy: -37.166 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.153 local terms energy: -49.002438 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -77.367110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.367110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.367110 (E_RNA) where: Base-Base interactions energy: -30.663 where: short stacking energy: -30.663 Base-Backbone interact. energy: -0.106 local terms energy: -46.597740 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -5.451 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -4.553 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: 215 Temperature: 1.350000 Total energy: -90.680214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.680214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.680214 (E_RNA) where: Base-Base interactions energy: -37.060 where: short stacking energy: -36.869 Base-Backbone interact. energy: -0.034 local terms energy: -53.586259 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -221.705365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.705365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.705365 (E_RNA) where: Base-Base interactions energy: -154.275 where: short stacking energy: -64.144 Base-Backbone interact. energy: -0.071 local terms energy: -67.359221 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -212.293741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.293741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.293741 (E_RNA) where: Base-Base interactions energy: -135.597 where: short stacking energy: -62.350 Base-Backbone interact. energy: -0.132 local terms energy: -76.564207 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -13.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -216.708581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.708581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.708581 (E_RNA) where: Base-Base interactions energy: -145.117 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.289 local terms energy: -71.302664 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -8.311 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -186.721517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.721517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.721517 (E_RNA) where: Base-Base interactions energy: -127.492 where: short stacking energy: -50.143 Base-Backbone interact. energy: 1.141 local terms energy: -60.370147 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -10.692 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -147.720683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.720683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.720683 (E_RNA) where: Base-Base interactions energy: -86.875 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.176 local terms energy: -60.669041 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -10.111 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -137.312865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.312865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.312865 (E_RNA) where: Base-Base interactions energy: -78.860 where: short stacking energy: -43.097 Base-Backbone interact. energy: -0.287 local terms energy: -58.165457 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -6.751 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -93.190777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.190777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.190777 (E_RNA) where: Base-Base interactions energy: -38.828 where: short stacking energy: -36.807 Base-Backbone interact. energy: 0.827 local terms energy: -55.190005 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -4.309 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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -95.086214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.086214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.086214 (E_RNA) where: Base-Base interactions energy: -39.738 where: short stacking energy: -22.930 Base-Backbone interact. energy: -0.217 local terms energy: -55.131258 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -6.165 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: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -76.258808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.258808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.258808 (E_RNA) where: Base-Base interactions energy: -24.413 where: short stacking energy: -24.314 Base-Backbone interact. energy: 0.035 local terms energy: -51.879977 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -79.713064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.713064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.713064 (E_RNA) where: Base-Base interactions energy: -30.341 where: short stacking energy: -23.779 Base-Backbone interact. energy: -0.215 local terms energy: -49.157212 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -5.141 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -224.965750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.965750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.965750 (E_RNA) where: Base-Base interactions energy: -155.441 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.152 local terms energy: -69.373335 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -207.050488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.050488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.050488 (E_RNA) where: Base-Base interactions energy: -136.277 where: short stacking energy: -66.849 Base-Backbone interact. energy: -0.014 local terms energy: -70.759349 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -15.272 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -200.768301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.768301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.768301 (E_RNA) where: Base-Base interactions energy: -129.132 where: short stacking energy: -57.899 Base-Backbone interact. energy: -0.087 local terms energy: -71.548922 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -181.094218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.094218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.094218 (E_RNA) where: Base-Base interactions energy: -111.919 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.157 local terms energy: -69.018067 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -131.142645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.142645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.142645 (E_RNA) where: Base-Base interactions energy: -70.050 where: short stacking energy: -40.775 Base-Backbone interact. energy: 1.519 local terms energy: -62.612097 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -150.048020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.048020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.048020 (E_RNA) where: Base-Base interactions energy: -91.277 where: short stacking energy: -47.588 Base-Backbone interact. energy: 0.713 local terms energy: -59.483460 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -9.290 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: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -117.750005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.750005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.750005 (E_RNA) where: Base-Base interactions energy: -71.336 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.351 local terms energy: -46.063215 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -94.632456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.632456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.632456 (E_RNA) where: Base-Base interactions energy: -43.855 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.016 local terms energy: -50.761406 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -10.981 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -74.257824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.257824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.257824 (E_RNA) where: Base-Base interactions energy: -26.656 where: short stacking energy: -19.348 Base-Backbone interact. energy: 0.732 local terms energy: -48.333875 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -77.652264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.652264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.652264 (E_RNA) where: Base-Base interactions energy: -34.817 where: short stacking energy: -26.022 Base-Backbone interact. energy: -1.449 local terms energy: -41.386233 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -5.617 flat angles P-C4'-P energy: -2.736 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -206.683886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.683886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.683886 (E_RNA) where: Base-Base interactions energy: -130.278 where: short stacking energy: -60.776 Base-Backbone interact. energy: -0.003 local terms energy: -76.402341 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -16.763 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: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -212.956147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.956147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.956147 (E_RNA) where: Base-Base interactions energy: -145.575 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.754 local terms energy: -66.627095 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -14.198 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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -195.615444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.615444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.615444 (E_RNA) where: Base-Base interactions energy: -129.368 where: short stacking energy: -60.543 Base-Backbone interact. energy: -0.391 local terms energy: -65.856228 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -17.461 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -181.402453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.402453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.402453 (E_RNA) where: Base-Base interactions energy: -108.274 where: short stacking energy: -50.008 Base-Backbone interact. energy: 0.181 local terms energy: -73.308818 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -179.370113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.370113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.370113 (E_RNA) where: Base-Base interactions energy: -107.707 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.019 local terms energy: -71.644407 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -136.469091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.469091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.469091 (E_RNA) where: Base-Base interactions energy: -84.394 where: short stacking energy: -33.922 Base-Backbone interact. energy: -0.178 local terms energy: -51.897329 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -7.872 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -92.010923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.010923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.010923 (E_RNA) where: Base-Base interactions energy: -37.577 where: short stacking energy: -37.577 Base-Backbone interact. energy: -0.253 local terms energy: -54.181136 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -10.786 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -10.586 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -95.544254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.544254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.544254 (E_RNA) where: Base-Base interactions energy: -34.655 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.071 local terms energy: -60.818270 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -84.670325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.670325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.670325 (E_RNA) where: Base-Base interactions energy: -42.402 where: short stacking energy: -27.699 Base-Backbone interact. energy: -0.212 local terms energy: -42.056220 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -7.046 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -74.959119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.959119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.959119 (E_RNA) where: Base-Base interactions energy: -28.902 where: short stacking energy: -28.902 Base-Backbone interact. energy: -0.301 local terms energy: -45.755599 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -10.844 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -206.839159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.839159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.839159 (E_RNA) where: Base-Base interactions energy: -128.815 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.038 local terms energy: -77.985912 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -205.337267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.337267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.337267 (E_RNA) where: Base-Base interactions energy: -133.961 where: short stacking energy: -57.176 Base-Backbone interact. energy: -0.223 local terms energy: -71.153913 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -17.292 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -213.554738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.554738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.554738 (E_RNA) where: Base-Base interactions energy: -145.071 where: short stacking energy: -53.599 Base-Backbone interact. energy: -0.303 local terms energy: -68.180872 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -16.007 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -200.062354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.062354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.062354 (E_RNA) where: Base-Base interactions energy: -131.039 where: short stacking energy: -61.746 Base-Backbone interact. energy: -0.014 local terms energy: -69.009704 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -195.860269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.860269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.860269 (E_RNA) where: Base-Base interactions energy: -130.673 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.784 local terms energy: -64.403814 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -13.059 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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -144.809842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.809842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.809842 (E_RNA) where: Base-Base interactions energy: -83.054 where: short stacking energy: -41.254 Base-Backbone interact. energy: -0.522 local terms energy: -61.234066 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -8.627 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -101.806421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.806421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.806421 (E_RNA) where: Base-Base interactions energy: -43.084 where: short stacking energy: -39.876 Base-Backbone interact. energy: -0.103 local terms energy: -58.619678 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -84.542178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.542178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.542178 (E_RNA) where: Base-Base interactions energy: -29.333 where: short stacking energy: -29.333 Base-Backbone interact. energy: -0.131 local terms energy: -55.077876 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -78.835228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.835228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.835228 (E_RNA) where: Base-Base interactions energy: -27.149 where: short stacking energy: -23.003 Base-Backbone interact. energy: -0.244 local terms energy: -51.442717 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -85.555239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.555239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.555239 (E_RNA) where: Base-Base interactions energy: -31.897 where: short stacking energy: -31.897 Base-Backbone interact. energy: -0.136 local terms energy: -53.523096 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -9.832 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -6.640 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -218.344085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.344085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.344085 (E_RNA) where: Base-Base interactions energy: -146.913 where: short stacking energy: -71.924 Base-Backbone interact. energy: -0.200 local terms energy: -71.231364 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -191.193623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.193623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.193623 (E_RNA) where: Base-Base interactions energy: -116.512 where: short stacking energy: -56.852 Base-Backbone interact. energy: -0.055 local terms energy: -74.627261 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -17.077 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -217.912262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.912262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.912262 (E_RNA) where: Base-Base interactions energy: -153.893 where: short stacking energy: -62.191 Base-Backbone interact. energy: -0.842 local terms energy: -63.177671 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -14.908 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -196.843333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.843333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.843333 (E_RNA) where: Base-Base interactions energy: -124.828 where: short stacking energy: -66.106 Base-Backbone interact. energy: 0.120 local terms energy: -72.135978 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -164.534767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.534767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.534767 (E_RNA) where: Base-Base interactions energy: -110.328 where: short stacking energy: -40.712 Base-Backbone interact. energy: -0.291 local terms energy: -53.915145 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -8.603 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -122.585104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.585104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.585104 (E_RNA) where: Base-Base interactions energy: -69.299 where: short stacking energy: -40.548 Base-Backbone interact. energy: -0.143 local terms energy: -53.143120 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -6.475 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -93.563543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.563543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.563543 (E_RNA) where: Base-Base interactions energy: -37.972 where: short stacking energy: -36.967 Base-Backbone interact. energy: -0.057 local terms energy: -55.534741 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -9.993 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -85.820720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.820720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.820720 (E_RNA) where: Base-Base interactions energy: -46.120 where: short stacking energy: -17.304 Base-Backbone interact. energy: -0.096 local terms energy: -39.603900 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -80.119021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.119021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.119021 (E_RNA) where: Base-Base interactions energy: -33.222 where: short stacking energy: -28.685 Base-Backbone interact. energy: 0.419 local terms energy: -47.315754 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -79.668625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.668625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.668625 (E_RNA) where: Base-Base interactions energy: -29.635 where: short stacking energy: -29.635 Base-Backbone interact. energy: -0.015 local terms energy: -50.018908 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -3.829 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -211.188288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.188288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.188288 (E_RNA) where: Base-Base interactions energy: -133.990 where: short stacking energy: -68.282 Base-Backbone interact. energy: -0.101 local terms energy: -77.096759 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -209.960261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.960261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.960261 (E_RNA) where: Base-Base interactions energy: -131.458 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.078 local terms energy: -78.424178 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -185.820214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.820214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.820214 (E_RNA) where: Base-Base interactions energy: -114.891 where: short stacking energy: -50.169 Base-Backbone interact. energy: -0.332 local terms energy: -70.597453 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -179.299850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.299850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.299850 (E_RNA) where: Base-Base interactions energy: -113.266 where: short stacking energy: -49.657 Base-Backbone interact. energy: -1.348 local terms energy: -64.686326 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -187.478442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.478442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.478442 (E_RNA) where: Base-Base interactions energy: -117.942 where: short stacking energy: -57.402 Base-Backbone interact. energy: 0.227 local terms energy: -69.763382 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -117.705557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.705557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.705557 (E_RNA) where: Base-Base interactions energy: -58.506 where: short stacking energy: -30.701 Base-Backbone interact. energy: -1.572 local terms energy: -57.626928 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -4.043 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -96.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.099401 (E_RNA) where: Base-Base interactions energy: -42.551 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.065 local terms energy: -53.482985 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -9.722 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -82.187179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.187179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.187179 (E_RNA) where: Base-Base interactions energy: -32.453 where: short stacking energy: -27.356 Base-Backbone interact. energy: -0.587 local terms energy: -49.147194 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -4.171 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -10.281 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -77.247764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.247764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.247764 (E_RNA) where: Base-Base interactions energy: -31.427 where: short stacking energy: -29.392 Base-Backbone interact. energy: -0.150 local terms energy: -45.670837 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: 0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -79.214344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.214344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.214344 (E_RNA) where: Base-Base interactions energy: -35.134 where: short stacking energy: -34.073 Base-Backbone interact. energy: -0.110 local terms energy: -43.970080 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -215.791610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.791610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.791610 (E_RNA) where: Base-Base interactions energy: -143.197 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.024 local terms energy: -72.570795 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -18.666 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -208.494166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.494166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.494166 (E_RNA) where: Base-Base interactions energy: -132.130 where: short stacking energy: -67.701 Base-Backbone interact. energy: -0.741 local terms energy: -75.623176 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -194.903845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.903845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.903845 (E_RNA) where: Base-Base interactions energy: -134.629 where: short stacking energy: -57.014 Base-Backbone interact. energy: -0.075 local terms energy: -60.199691 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -12.105 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -181.703128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.703128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.703128 (E_RNA) where: Base-Base interactions energy: -121.307 where: short stacking energy: -46.235 Base-Backbone interact. energy: 0.290 local terms energy: -60.686650 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -12.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -182.418899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.418899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.418899 (E_RNA) where: Base-Base interactions energy: -119.083 where: short stacking energy: -51.560 Base-Backbone interact. energy: -0.584 local terms energy: -62.752007 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -109.598416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.598416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.598416 (E_RNA) where: Base-Base interactions energy: -40.738 where: short stacking energy: -40.738 Base-Backbone interact. energy: -0.003 local terms energy: -68.857502 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -104.691390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.691390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.691390 (E_RNA) where: Base-Base interactions energy: -51.599 where: short stacking energy: -46.219 Base-Backbone interact. energy: -0.161 local terms energy: -52.931377 where: bonds (distance) C4'-P energy: -10.382 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -83.221893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.221893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.221893 (E_RNA) where: Base-Base interactions energy: -35.330 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.420 local terms energy: -47.472630 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -83.851276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.851276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.851276 (E_RNA) where: Base-Base interactions energy: -35.028 where: short stacking energy: -33.919 Base-Backbone interact. energy: -0.411 local terms energy: -48.411872 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -83.228635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.228635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.228635 (E_RNA) where: Base-Base interactions energy: -31.103 where: short stacking energy: -26.414 Base-Backbone interact. energy: -0.141 local terms energy: -51.984595 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -7.733 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -5.222 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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -211.370436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.370436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.370436 (E_RNA) where: Base-Base interactions energy: -135.689 where: short stacking energy: -64.368 Base-Backbone interact. energy: -1.089 local terms energy: -74.592636 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -222.840292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.840292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.840292 (E_RNA) where: Base-Base interactions energy: -148.055 where: short stacking energy: -58.272 Base-Backbone interact. energy: -0.008 local terms energy: -74.777252 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -208.370960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.370960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.370960 (E_RNA) where: Base-Base interactions energy: -136.100 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.000 local terms energy: -72.270720 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -183.304730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.304730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.304730 (E_RNA) where: Base-Base interactions energy: -108.665 where: short stacking energy: -55.958 Base-Backbone interact. energy: -1.052 local terms energy: -73.587170 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -173.676264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.676264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.676264 (E_RNA) where: Base-Base interactions energy: -119.049 where: short stacking energy: -50.024 Base-Backbone interact. energy: -1.279 local terms energy: -53.347766 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -97.886178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.886178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.886178 (E_RNA) where: Base-Base interactions energy: -51.759 where: short stacking energy: -27.913 Base-Backbone interact. energy: 0.744 local terms energy: -46.872051 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -105.352150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.352150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.352150 (E_RNA) where: Base-Base interactions energy: -51.024 where: short stacking energy: -36.696 Base-Backbone interact. energy: -1.431 local terms energy: -52.897598 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -86.879388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.879388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.879388 (E_RNA) where: Base-Base interactions energy: -32.442 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.426 local terms energy: -54.010728 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -1.483 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -75.045232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.045232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.045232 (E_RNA) where: Base-Base interactions energy: -34.652 where: short stacking energy: -34.051 Base-Backbone interact. energy: -0.344 local terms energy: -40.048484 where: bonds (distance) C4'-P energy: -6.375 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -78.328870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.328870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.328870 (E_RNA) where: Base-Base interactions energy: -22.111 where: short stacking energy: -21.027 Base-Backbone interact. energy: -0.092 local terms energy: -56.126226 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -210.288213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.288213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.288213 (E_RNA) where: Base-Base interactions energy: -129.796 where: short stacking energy: -58.961 Base-Backbone interact. energy: -0.194 local terms energy: -80.298426 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -20.345 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -209.485569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.485569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.485569 (E_RNA) where: Base-Base interactions energy: -135.073 where: short stacking energy: -60.975 Base-Backbone interact. energy: -0.415 local terms energy: -73.997018 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -20.243 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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -208.973990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.973990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.973990 (E_RNA) where: Base-Base interactions energy: -131.820 where: short stacking energy: -66.361 Base-Backbone interact. energy: -0.001 local terms energy: -77.153674 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -159.024905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.024905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.024905 (E_RNA) where: Base-Base interactions energy: -96.430 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.172 local terms energy: -62.422782 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -9.409 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -169.181115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.181115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.181115 (E_RNA) where: Base-Base interactions energy: -108.227 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.117 local terms energy: -60.837326 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -6.769 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -6.802 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -120.992347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.992347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.992347 (E_RNA) where: Base-Base interactions energy: -63.698 where: short stacking energy: -43.356 Base-Backbone interact. energy: -0.149 local terms energy: -57.145781 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -89.567870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.567870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.567870 (E_RNA) where: Base-Base interactions energy: -38.677 where: short stacking energy: -33.880 Base-Backbone interact. energy: -0.609 local terms energy: -50.281873 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -90.447961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.447961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.447961 (E_RNA) where: Base-Base interactions energy: -42.832 where: short stacking energy: -32.979 Base-Backbone interact. energy: -0.201 local terms energy: -47.415014 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -81.943947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.943947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.943947 (E_RNA) where: Base-Base interactions energy: -38.221 where: short stacking energy: -25.791 Base-Backbone interact. energy: -0.046 local terms energy: -43.677361 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -71.082187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.082187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.082187 (E_RNA) where: Base-Base interactions energy: -25.674 where: short stacking energy: -19.206 Base-Backbone interact. energy: -0.315 local terms energy: -45.092459 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -213.331965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.331965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331965 (E_RNA) where: Base-Base interactions energy: -140.219 where: short stacking energy: -53.287 Base-Backbone interact. energy: -0.241 local terms energy: -72.872274 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -15.679 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: 225 Temperature: 0.950000 Total energy: -205.077764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.077764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.077764 (E_RNA) where: Base-Base interactions energy: -130.302 where: short stacking energy: -62.189 Base-Backbone interact. energy: -0.295 local terms energy: -74.480449 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -202.133031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.133031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.133031 (E_RNA) where: Base-Base interactions energy: -133.145 where: short stacking energy: -62.233 Base-Backbone interact. energy: -0.106 local terms energy: -68.881588 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -165.201556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.201556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.201556 (E_RNA) where: Base-Base interactions energy: -95.764 where: short stacking energy: -40.169 Base-Backbone interact. energy: -0.246 local terms energy: -69.191426 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -7.817 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -152.307724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.307724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.307724 (E_RNA) where: Base-Base interactions energy: -87.181 where: short stacking energy: -41.055 Base-Backbone interact. energy: -0.788 local terms energy: -64.337761 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -122.612134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.612134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.612134 (E_RNA) where: Base-Base interactions energy: -66.541 where: short stacking energy: -27.806 Base-Backbone interact. energy: -0.275 local terms energy: -55.795755 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -85.684988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.684988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.684988 (E_RNA) where: Base-Base interactions energy: -30.434 where: short stacking energy: -27.051 Base-Backbone interact. energy: -0.024 local terms energy: -55.227165 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -93.655170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.655170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.655170 (E_RNA) where: Base-Base interactions energy: -40.756 where: short stacking energy: -40.756 Base-Backbone interact. energy: 1.335 local terms energy: -54.233739 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -78.115324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.115324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.115324 (E_RNA) where: Base-Base interactions energy: -27.945 where: short stacking energy: -25.602 Base-Backbone interact. energy: -0.062 local terms energy: -50.108798 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -3.894 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: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -75.030709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.030709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.030709 (E_RNA) where: Base-Base interactions energy: -24.366 where: short stacking energy: -22.890 Base-Backbone interact. energy: -0.155 local terms energy: -50.509959 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -209.986669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.986669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.986669 (E_RNA) where: Base-Base interactions energy: -136.628 where: short stacking energy: -69.150 Base-Backbone interact. energy: -0.784 local terms energy: -72.575113 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -210.292701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.292701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.292701 (E_RNA) where: Base-Base interactions energy: -140.808 where: short stacking energy: -44.422 Base-Backbone interact. energy: -1.182 local terms energy: -68.302667 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -14.477 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: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -209.006123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.006123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.006123 (E_RNA) where: Base-Base interactions energy: -143.907 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.465 local terms energy: -64.634216 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -9.114 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -177.381311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.381311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.381311 (E_RNA) where: Base-Base interactions energy: -106.518 where: short stacking energy: -55.752 Base-Backbone interact. energy: -0.005 local terms energy: -70.858475 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -177.832814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.832814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.832814 (E_RNA) where: Base-Base interactions energy: -116.401 where: short stacking energy: -49.044 Base-Backbone interact. energy: -0.153 local terms energy: -61.279273 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -94.579981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.579981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.579981 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -41.445 Base-Backbone interact. energy: -1.042 local terms energy: -49.156547 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -10.689 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -3.661 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: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -99.157401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.157401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.157401 (E_RNA) where: Base-Base interactions energy: -43.946 where: short stacking energy: -33.130 Base-Backbone interact. energy: -0.038 local terms energy: -55.174332 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -5.614 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -82.772809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.772809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.772809 (E_RNA) where: Base-Base interactions energy: -31.320 where: short stacking energy: -30.002 Base-Backbone interact. energy: 1.155 local terms energy: -52.608158 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: 0.375 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -76.601567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.601567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.601567 (E_RNA) where: Base-Base interactions energy: -24.208 where: short stacking energy: -24.208 Base-Backbone interact. energy: -0.194 local terms energy: -52.199860 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -74.505853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.505853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.505853 (E_RNA) where: Base-Base interactions energy: -26.278 where: short stacking energy: -26.278 Base-Backbone interact. energy: -0.213 local terms energy: -48.014515 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -208.134959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.134959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.134959 (E_RNA) where: Base-Base interactions energy: -139.472 where: short stacking energy: -75.498 Base-Backbone interact. energy: -0.007 local terms energy: -68.656328 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -214.316378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.316378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.316378 (E_RNA) where: Base-Base interactions energy: -148.215 where: short stacking energy: -69.651 Base-Backbone interact. energy: -0.204 local terms energy: -65.896731 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -21.076 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -183.421691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.421691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.421691 (E_RNA) where: Base-Base interactions energy: -120.545 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.177 local terms energy: -62.699722 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -15.500 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: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -192.702411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.702411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.702411 (E_RNA) where: Base-Base interactions energy: -116.731 where: short stacking energy: -52.808 Base-Backbone interact. energy: -0.348 local terms energy: -75.623273 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -168.046658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.046658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.046658 (E_RNA) where: Base-Base interactions energy: -106.810 where: short stacking energy: -56.404 Base-Backbone interact. energy: -0.659 local terms energy: -60.577470 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -9.548 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -14.533 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -133.259319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.259319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.259319 (E_RNA) where: Base-Base interactions energy: -81.914 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.665 local terms energy: -50.679631 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -2.650 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -91.888713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.888713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.888713 (E_RNA) where: Base-Base interactions energy: -34.189 where: short stacking energy: -32.482 Base-Backbone interact. energy: -0.248 local terms energy: -57.451433 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -86.414916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.414916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.414916 (E_RNA) where: Base-Base interactions energy: -29.899 where: short stacking energy: -29.899 Base-Backbone interact. energy: -0.216 local terms energy: -56.299885 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -76.743333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.743333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.743333 (E_RNA) where: Base-Base interactions energy: -26.989 where: short stacking energy: -24.131 Base-Backbone interact. energy: -0.382 local terms energy: -49.373148 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -96.359744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.359744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359744 (E_RNA) where: Base-Base interactions energy: -44.451 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.149 local terms energy: -51.759950 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -209.330314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.330314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.330314 (E_RNA) where: Base-Base interactions energy: -132.818 where: short stacking energy: -70.169 Base-Backbone interact. energy: -0.005 local terms energy: -76.506974 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -206.800864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.800864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.800864 (E_RNA) where: Base-Base interactions energy: -128.092 where: short stacking energy: -65.116 Base-Backbone interact. energy: -0.346 local terms energy: -78.362579 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -181.875001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.875001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.875001 (E_RNA) where: Base-Base interactions energy: -116.237 where: short stacking energy: -59.045 Base-Backbone interact. energy: -0.491 local terms energy: -65.146859 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -14.861 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -181.723520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.723520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.723520 (E_RNA) where: Base-Base interactions energy: -119.056 where: short stacking energy: -57.583 Base-Backbone interact. energy: -0.641 local terms energy: -62.026614 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -168.264162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.264162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.264162 (E_RNA) where: Base-Base interactions energy: -99.218 where: short stacking energy: -48.762 Base-Backbone interact. energy: 0.593 local terms energy: -69.639303 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -191.057107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.057107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.057107 (E_RNA) where: Base-Base interactions energy: -123.441 where: short stacking energy: -57.629 Base-Backbone interact. energy: 1.112 local terms energy: -68.727646 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -18.591 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: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -91.831970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.831970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.831970 (E_RNA) where: Base-Base interactions energy: -35.168 where: short stacking energy: -28.737 Base-Backbone interact. energy: -0.068 local terms energy: -56.596483 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -7.272 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -84.494497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.494497 (E_RNA) where: Base-Base interactions energy: -30.764 where: short stacking energy: -30.195 Base-Backbone interact. energy: -0.096 local terms energy: -53.634035 where: bonds (distance) C4'-P energy: -8.592 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -5.457 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -81.478790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.478790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.478790 (E_RNA) where: Base-Base interactions energy: -31.564 where: short stacking energy: -30.497 Base-Backbone interact. energy: -1.241 local terms energy: -48.674237 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -77.267598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.267598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.267598 (E_RNA) where: Base-Base interactions energy: -28.244 where: short stacking energy: -25.110 Base-Backbone interact. energy: -0.136 local terms energy: -48.887318 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -216.839791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.839791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.839791 (E_RNA) where: Base-Base interactions energy: -139.883 where: short stacking energy: -73.609 Base-Backbone interact. energy: -0.002 local terms energy: -76.954666 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -19.834 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -198.043166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.043166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.043166 (E_RNA) where: Base-Base interactions energy: -131.241 where: short stacking energy: -54.881 Base-Backbone interact. energy: -0.063 local terms energy: -66.739271 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -190.691497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.691497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.691497 (E_RNA) where: Base-Base interactions energy: -116.412 where: short stacking energy: -66.122 Base-Backbone interact. energy: 0.367 local terms energy: -74.645835 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -173.143876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.143876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.143876 (E_RNA) where: Base-Base interactions energy: -103.369 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.736 local terms energy: -69.039178 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -174.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.565671 (E_RNA) where: Base-Base interactions energy: -107.081 where: short stacking energy: -51.308 Base-Backbone interact. energy: 2.926 local terms energy: -70.410447 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -169.387881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.387881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.387881 (E_RNA) where: Base-Base interactions energy: -110.184 where: short stacking energy: -50.827 Base-Backbone interact. energy: -0.139 local terms energy: -59.064218 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -87.185987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.185987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.185987 (E_RNA) where: Base-Base interactions energy: -33.025 where: short stacking energy: -30.933 Base-Backbone interact. energy: 0.095 local terms energy: -54.255958 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -83.175838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.175838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.175838 (E_RNA) where: Base-Base interactions energy: -38.868 where: short stacking energy: -19.802 Base-Backbone interact. energy: -0.609 local terms energy: -43.698120 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: 4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -82.456923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.456923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.456923 (E_RNA) where: Base-Base interactions energy: -33.339 where: short stacking energy: -17.521 Base-Backbone interact. energy: -0.488 local terms energy: -48.630274 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -79.699216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.699216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.699216 (E_RNA) where: Base-Base interactions energy: -25.807 where: short stacking energy: -25.807 Base-Backbone interact. energy: -0.000 local terms energy: -53.891870 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -218.251751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.251751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.251751 (E_RNA) where: Base-Base interactions energy: -144.253 where: short stacking energy: -73.886 Base-Backbone interact. energy: -0.008 local terms energy: -73.991182 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -184.580266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.580266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.580266 (E_RNA) where: Base-Base interactions energy: -124.080 where: short stacking energy: -58.343 Base-Backbone interact. energy: -0.341 local terms energy: -60.158933 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -11.731 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -208.961332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.961332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.961332 (E_RNA) where: Base-Base interactions energy: -142.616 where: short stacking energy: -67.241 Base-Backbone interact. energy: -0.097 local terms energy: -66.248738 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -16.217 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -196.627123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.627123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.627123 (E_RNA) where: Base-Base interactions energy: -124.360 where: short stacking energy: -54.537 Base-Backbone interact. energy: -0.002 local terms energy: -72.265497 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -169.208160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.208160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.208160 (E_RNA) where: Base-Base interactions energy: -103.961 where: short stacking energy: -56.312 Base-Backbone interact. energy: -0.037 local terms energy: -65.210653 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -168.462351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.462351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.462351 (E_RNA) where: Base-Base interactions energy: -101.084 where: short stacking energy: -44.299 Base-Backbone interact. energy: 1.720 local terms energy: -69.098477 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -99.865503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.865503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.865503 (E_RNA) where: Base-Base interactions energy: -55.501 where: short stacking energy: -36.001 Base-Backbone interact. energy: -0.246 local terms energy: -44.118906 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -82.549632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.549632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.549632 (E_RNA) where: Base-Base interactions energy: -31.092 where: short stacking energy: -28.684 Base-Backbone interact. energy: 0.158 local terms energy: -51.615764 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -7.598 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -85.622957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.622957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.622957 (E_RNA) where: Base-Base interactions energy: -32.771 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.080 local terms energy: -52.771781 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -4.166 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: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -77.501408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.501408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.501408 (E_RNA) where: Base-Base interactions energy: -30.465 where: short stacking energy: -22.815 Base-Backbone interact. energy: -0.182 local terms energy: -46.854605 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -213.791295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.791295 (E_RNA) where: Base-Base interactions energy: -133.782 where: short stacking energy: -65.604 Base-Backbone interact. energy: -0.014 local terms energy: -79.995336 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -17.078 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -209.060345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.060345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.060345 (E_RNA) where: Base-Base interactions energy: -133.361 where: short stacking energy: -60.923 Base-Backbone interact. energy: -0.184 local terms energy: -75.514864 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -15.295 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: 231 Temperature: 1.000000 Total energy: -195.468984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.468984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.468984 (E_RNA) where: Base-Base interactions energy: -125.565 where: short stacking energy: -56.794 Base-Backbone interact. energy: 0.130 local terms energy: -70.034164 where: bonds (distance) C4'-P energy: -9.574 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -203.440843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.440843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.440843 (E_RNA) where: Base-Base interactions energy: -130.416 where: short stacking energy: -60.521 Base-Backbone interact. energy: -0.104 local terms energy: -72.920589 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -19.470 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: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -184.834685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.834685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.834685 (E_RNA) where: Base-Base interactions energy: -118.732 where: short stacking energy: -50.655 Base-Backbone interact. energy: -0.077 local terms energy: -66.025651 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -164.821414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.821414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.821414 (E_RNA) where: Base-Base interactions energy: -113.779 where: short stacking energy: -54.569 Base-Backbone interact. energy: -0.387 local terms energy: -50.655405 where: bonds (distance) C4'-P energy: -7.569 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -1.527 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -94.909754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.909754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.909754 (E_RNA) where: Base-Base interactions energy: -57.546 where: short stacking energy: -18.427 Base-Backbone interact. energy: 0.182 local terms energy: -37.546439 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -7.999 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -86.438204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.438204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.438204 (E_RNA) where: Base-Base interactions energy: -36.875 where: short stacking energy: -24.552 Base-Backbone interact. energy: -0.211 local terms energy: -49.352402 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -81.309799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.309799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.309799 (E_RNA) where: Base-Base interactions energy: -35.677 where: short stacking energy: -17.702 Base-Backbone interact. energy: -0.632 local terms energy: -45.001243 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -0.957 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -87.575875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.575875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.575875 (E_RNA) where: Base-Base interactions energy: -37.895 where: short stacking energy: -22.914 Base-Backbone interact. energy: -0.771 local terms energy: -48.909660 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -211.375680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.375680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.375680 (E_RNA) where: Base-Base interactions energy: -131.192 where: short stacking energy: -67.276 Base-Backbone interact. energy: -0.004 local terms energy: -80.179846 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -202.615740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.615740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.615740 (E_RNA) where: Base-Base interactions energy: -124.280 where: short stacking energy: -61.464 Base-Backbone interact. energy: -0.000 local terms energy: -78.335771 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -201.706093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.706093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.706093 (E_RNA) where: Base-Base interactions energy: -126.731 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.041 local terms energy: -74.934241 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -201.130623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.130623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.130623 (E_RNA) where: Base-Base interactions energy: -134.199 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.042 local terms energy: -66.889408 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -191.623526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.623526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.623526 (E_RNA) where: Base-Base interactions energy: -128.314 where: short stacking energy: -52.149 Base-Backbone interact. energy: -0.096 local terms energy: -63.213747 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -15.258 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -185.772147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.772147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.772147 (E_RNA) where: Base-Base interactions energy: -126.895 where: short stacking energy: -61.292 Base-Backbone interact. energy: -0.671 local terms energy: -58.206556 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -8.243 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -101.733339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.733339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.733339 (E_RNA) where: Base-Base interactions energy: -42.344 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.295 local terms energy: -59.094857 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -98.098380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.098380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.098380 (E_RNA) where: Base-Base interactions energy: -43.883 where: short stacking energy: -31.852 Base-Backbone interact. energy: -0.333 local terms energy: -53.882920 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -85.221150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.221150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.221150 (E_RNA) where: Base-Base interactions energy: -26.778 where: short stacking energy: -25.203 Base-Backbone interact. energy: 1.612 local terms energy: -60.056111 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -76.595405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.595405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.595405 (E_RNA) where: Base-Base interactions energy: -27.633 where: short stacking energy: -25.104 Base-Backbone interact. energy: -1.409 local terms energy: -47.553627 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: 2.191 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -214.119656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.119656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.119656 (E_RNA) where: Base-Base interactions energy: -133.072 where: short stacking energy: -62.602 Base-Backbone interact. energy: -0.287 local terms energy: -80.760968 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -208.817707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.817707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.817707 (E_RNA) where: Base-Base interactions energy: -136.937 where: short stacking energy: -55.180 Base-Backbone interact. energy: -1.463 local terms energy: -70.417315 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -15.138 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -199.334855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.334855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.334855 (E_RNA) where: Base-Base interactions energy: -135.985 where: short stacking energy: -56.810 Base-Backbone interact. energy: -0.283 local terms energy: -63.067184 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -11.920 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -177.450776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.450776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.450776 (E_RNA) where: Base-Base interactions energy: -111.013 where: short stacking energy: -53.195 Base-Backbone interact. energy: 1.109 local terms energy: -67.546610 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -12.828 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -185.877506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.877506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.877506 (E_RNA) where: Base-Base interactions energy: -118.868 where: short stacking energy: -55.376 Base-Backbone interact. energy: -0.173 local terms energy: -66.837206 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -10.685 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -186.113421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.113421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.113421 (E_RNA) where: Base-Base interactions energy: -117.808 where: short stacking energy: -56.956 Base-Backbone interact. energy: -0.114 local terms energy: -68.192009 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -91.769300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.769300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.769300 (E_RNA) where: Base-Base interactions energy: -42.059 where: short stacking energy: -30.702 Base-Backbone interact. energy: -0.808 local terms energy: -48.902319 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -81.161061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.161061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.161061 (E_RNA) where: Base-Base interactions energy: -31.646 where: short stacking energy: -21.269 Base-Backbone interact. energy: -0.541 local terms energy: -48.973620 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -83.244905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.244905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.244905 (E_RNA) where: Base-Base interactions energy: -34.709 where: short stacking energy: -31.826 Base-Backbone interact. energy: -0.343 local terms energy: -48.192218 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -87.425399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.425399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.425399 (E_RNA) where: Base-Base interactions energy: -39.200 where: short stacking energy: -15.734 Base-Backbone interact. energy: -0.152 local terms energy: -48.073144 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -4.540 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -210.933501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.933501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.933501 (E_RNA) where: Base-Base interactions energy: -140.236 where: short stacking energy: -69.872 Base-Backbone interact. energy: -0.010 local terms energy: -70.686669 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -215.460083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.460083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.460083 (E_RNA) where: Base-Base interactions energy: -148.874 where: short stacking energy: -67.338 Base-Backbone interact. energy: -0.057 local terms energy: -66.528440 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -210.424543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.424543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.424543 (E_RNA) where: Base-Base interactions energy: -138.898 where: short stacking energy: -54.984 Base-Backbone interact. energy: -0.088 local terms energy: -71.438971 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -186.383926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.383926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.383926 (E_RNA) where: Base-Base interactions energy: -124.320 where: short stacking energy: -56.897 Base-Backbone interact. energy: 0.196 local terms energy: -62.259137 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -171.453742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.453742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.453742 (E_RNA) where: Base-Base interactions energy: -102.267 where: short stacking energy: -48.058 Base-Backbone interact. energy: -1.309 local terms energy: -67.877960 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -189.611972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.611972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.611972 (E_RNA) where: Base-Base interactions energy: -123.194 where: short stacking energy: -60.269 Base-Backbone interact. energy: -0.006 local terms energy: -66.411769 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -93.959341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.959341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.959341 (E_RNA) where: Base-Base interactions energy: -40.525 where: short stacking energy: -40.525 Base-Backbone interact. energy: 0.512 local terms energy: -53.946146 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -91.854163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.854163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.854163 (E_RNA) where: Base-Base interactions energy: -40.504 where: short stacking energy: -40.420 Base-Backbone interact. energy: 0.034 local terms energy: -51.384418 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -9.025 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -85.733117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.733117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.733117 (E_RNA) where: Base-Base interactions energy: -41.105 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.146 local terms energy: -44.482172 where: bonds (distance) C4'-P energy: -9.115 bonds (distance) P-C4' energy: -6.921 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -66.669749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.669749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.669749 (E_RNA) where: Base-Base interactions energy: -21.467 where: short stacking energy: -10.207 Base-Backbone interact. energy: 0.563 local terms energy: -45.764918 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -214.125972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.125972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.125972 (E_RNA) where: Base-Base interactions energy: -133.707 where: short stacking energy: -65.945 Base-Backbone interact. energy: -0.017 local terms energy: -80.402650 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -203.936066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.936066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.936066 (E_RNA) where: Base-Base interactions energy: -125.954 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.047 local terms energy: -77.934529 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -19.303 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -200.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.396902 (E_RNA) where: Base-Base interactions energy: -128.497 where: short stacking energy: -58.491 Base-Backbone interact. energy: -0.017 local terms energy: -71.882507 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -17.178 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -198.823999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.823999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.823999 (E_RNA) where: Base-Base interactions energy: -117.956 where: short stacking energy: -56.096 Base-Backbone interact. energy: -0.536 local terms energy: -80.332308 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -18.117 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -191.388664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.388664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.388664 (E_RNA) where: Base-Base interactions energy: -128.730 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.234 local terms energy: -62.424890 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -166.391240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.391240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.391240 (E_RNA) where: Base-Base interactions energy: -99.934 where: short stacking energy: -47.683 Base-Backbone interact. energy: -0.064 local terms energy: -66.393302 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -93.518009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.518009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.518009 (E_RNA) where: Base-Base interactions energy: -38.350 where: short stacking energy: -15.166 Base-Backbone interact. energy: -0.239 local terms energy: -54.928991 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -84.788569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.788569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.788569 (E_RNA) where: Base-Base interactions energy: -36.956 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.261 local terms energy: -47.571337 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -9.489 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -11.793 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -77.859656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.859656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.859656 (E_RNA) where: Base-Base interactions energy: -29.889 where: short stacking energy: -28.583 Base-Backbone interact. energy: -0.408 local terms energy: -47.563231 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: 2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -75.708871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.708871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.708871 (E_RNA) where: Base-Base interactions energy: -21.265 where: short stacking energy: -18.469 Base-Backbone interact. energy: -0.205 local terms energy: -54.238717 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -8.635 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -213.445429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.445429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.445429 (E_RNA) where: Base-Base interactions energy: -134.073 where: short stacking energy: -66.877 Base-Backbone interact. energy: -0.156 local terms energy: -79.216444 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -209.743164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.743164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.743164 (E_RNA) where: Base-Base interactions energy: -142.165 where: short stacking energy: -58.952 Base-Backbone interact. energy: -0.431 local terms energy: -67.146955 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -3.518 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -210.648482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.648482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.648482 (E_RNA) where: Base-Base interactions energy: -142.579 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.035 local terms energy: -68.035142 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -191.991595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.991595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.991595 (E_RNA) where: Base-Base interactions energy: -123.302 where: short stacking energy: -50.363 Base-Backbone interact. energy: -0.518 local terms energy: -68.171193 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -165.210876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.210876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.210876 (E_RNA) where: Base-Base interactions energy: -98.290 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.046 local terms energy: -66.874813 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -13.951 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -174.827078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.827078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.827078 (E_RNA) where: Base-Base interactions energy: -106.555 where: short stacking energy: -50.065 Base-Backbone interact. energy: -0.226 local terms energy: -68.046698 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -127.374166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.374166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.374166 (E_RNA) where: Base-Base interactions energy: -87.325 where: short stacking energy: -34.359 Base-Backbone interact. energy: -2.044 local terms energy: -38.005063 where: bonds (distance) C4'-P energy: -7.784 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -3.621 flat angles P-C4'-P energy: -7.637 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -97.631562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.631562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.631562 (E_RNA) where: Base-Base interactions energy: -36.123 where: short stacking energy: -34.919 Base-Backbone interact. energy: -0.305 local terms energy: -61.203149 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -9.021 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -85.466055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.466055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.466055 (E_RNA) where: Base-Base interactions energy: -31.546 where: short stacking energy: -27.153 Base-Backbone interact. energy: -0.110 local terms energy: -53.810401 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -74.641489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.641489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.641489 (E_RNA) where: Base-Base interactions energy: -26.445 where: short stacking energy: -26.445 Base-Backbone interact. energy: -0.143 local terms energy: -48.054135 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -6.655 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -209.294380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.294380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.294380 (E_RNA) where: Base-Base interactions energy: -135.078 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.001 local terms energy: -74.214866 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -202.400027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.400027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.400027 (E_RNA) where: Base-Base interactions energy: -127.894 where: short stacking energy: -56.545 Base-Backbone interact. energy: -0.008 local terms energy: -74.497586 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -17.611 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -204.408974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.408974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.408974 (E_RNA) where: Base-Base interactions energy: -132.063 where: short stacking energy: -58.218 Base-Backbone interact. energy: -0.424 local terms energy: -71.921216 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -194.517374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.517374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.517374 (E_RNA) where: Base-Base interactions energy: -121.448 where: short stacking energy: -56.572 Base-Backbone interact. energy: -0.085 local terms energy: -72.984191 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -163.747854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.747854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.747854 (E_RNA) where: Base-Base interactions energy: -95.581 where: short stacking energy: -47.958 Base-Backbone interact. energy: 2.789 local terms energy: -70.955901 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -171.923496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.923496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.923496 (E_RNA) where: Base-Base interactions energy: -115.837 where: short stacking energy: -56.416 Base-Backbone interact. energy: -0.284 local terms energy: -55.801899 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -121.431764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.431764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.431764 (E_RNA) where: Base-Base interactions energy: -67.253 where: short stacking energy: -33.838 Base-Backbone interact. energy: -0.021 local terms energy: -54.157879 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -94.138639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.138639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.138639 (E_RNA) where: Base-Base interactions energy: -39.924 where: short stacking energy: -30.795 Base-Backbone interact. energy: 0.073 local terms energy: -54.288052 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -8.079 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -87.736705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.736705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.736705 (E_RNA) where: Base-Base interactions energy: -38.210 where: short stacking energy: -32.134 Base-Backbone interact. energy: -0.204 local terms energy: -49.322527 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -69.953640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.953640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.953640 (E_RNA) where: Base-Base interactions energy: -26.910 where: short stacking energy: -26.910 Base-Backbone interact. energy: -0.174 local terms energy: -42.868853 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -215.161625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.161625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.161625 (E_RNA) where: Base-Base interactions energy: -146.859 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.001 local terms energy: -68.301426 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -210.073776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.073776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.073776 (E_RNA) where: Base-Base interactions energy: -134.533 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.004 local terms energy: -75.537254 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -22.477 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -197.547515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.547515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.547515 (E_RNA) where: Base-Base interactions energy: -125.221 where: short stacking energy: -56.519 Base-Backbone interact. energy: -0.000 local terms energy: -72.326829 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -176.091967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.091967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.091967 (E_RNA) where: Base-Base interactions energy: -111.135 where: short stacking energy: -55.658 Base-Backbone interact. energy: -0.143 local terms energy: -64.814226 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -154.938700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.938700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.938700 (E_RNA) where: Base-Base interactions energy: -99.203 where: short stacking energy: -42.715 Base-Backbone interact. energy: -1.294 local terms energy: -54.441729 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -171.075506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.075506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.075506 (E_RNA) where: Base-Base interactions energy: -108.134 where: short stacking energy: -43.453 Base-Backbone interact. energy: -0.632 local terms energy: -62.309544 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -113.759044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.759044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.759044 (E_RNA) where: Base-Base interactions energy: -63.060 where: short stacking energy: -39.956 Base-Backbone interact. energy: -0.148 local terms energy: -50.551236 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -4.729 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -99.040269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.040269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.040269 (E_RNA) where: Base-Base interactions energy: -49.721 where: short stacking energy: -23.081 Base-Backbone interact. energy: 0.332 local terms energy: -49.651339 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -73.178021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.178021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.178021 (E_RNA) where: Base-Base interactions energy: -25.578 where: short stacking energy: -24.228 Base-Backbone interact. energy: -0.306 local terms energy: -47.293423 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -9.025 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -109.807417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.807417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.807417 (E_RNA) where: Base-Base interactions energy: -54.969 where: short stacking energy: -31.421 Base-Backbone interact. energy: -0.154 local terms energy: -54.684504 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -2.476 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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -207.619270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.619270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.619270 (E_RNA) where: Base-Base interactions energy: -128.294 where: short stacking energy: -57.478 Base-Backbone interact. energy: -0.270 local terms energy: -79.055728 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -16.140 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -201.064408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.064408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.064408 (E_RNA) where: Base-Base interactions energy: -136.026 where: short stacking energy: -59.677 Base-Backbone interact. energy: -1.067 local terms energy: -63.971721 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -201.515967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.515967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.515967 (E_RNA) where: Base-Base interactions energy: -137.151 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.016 local terms energy: -64.348617 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -12.219 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -199.383767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.383767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.383767 (E_RNA) where: Base-Base interactions energy: -133.752 where: short stacking energy: -55.557 Base-Backbone interact. energy: -0.600 local terms energy: -65.031966 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -12.975 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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -169.037763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.037763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.037763 (E_RNA) where: Base-Base interactions energy: -112.139 where: short stacking energy: -47.219 Base-Backbone interact. energy: 0.258 local terms energy: -57.156124 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -1.987 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -160.398750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.398750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.398750 (E_RNA) where: Base-Base interactions energy: -99.509 where: short stacking energy: -41.931 Base-Backbone interact. energy: -0.239 local terms energy: -60.650712 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -97.181071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.181071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.181071 (E_RNA) where: Base-Base interactions energy: -42.785 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.100 local terms energy: -54.296263 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -6.024 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: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -79.314453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.314453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.314453 (E_RNA) where: Base-Base interactions energy: -34.487 where: short stacking energy: -25.368 Base-Backbone interact. energy: -0.076 local terms energy: -44.751188 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -9.812 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -83.651102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.651102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.651102 (E_RNA) where: Base-Base interactions energy: -28.529 where: short stacking energy: -28.529 Base-Backbone interact. energy: -0.083 local terms energy: -55.038332 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -80.398156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.398156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.398156 (E_RNA) where: Base-Base interactions energy: -24.264 where: short stacking energy: -22.213 Base-Backbone interact. energy: -0.777 local terms energy: -55.357545 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -0.090 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -211.929653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.929653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.929653 (E_RNA) where: Base-Base interactions energy: -137.011 where: short stacking energy: -59.816 Base-Backbone interact. energy: -0.423 local terms energy: -74.495785 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -205.312649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.312649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.312649 (E_RNA) where: Base-Base interactions energy: -134.623 where: short stacking energy: -62.703 Base-Backbone interact. energy: -0.330 local terms energy: -70.360027 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -197.322676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.322676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.322676 (E_RNA) where: Base-Base interactions energy: -135.237 where: short stacking energy: -55.051 Base-Backbone interact. energy: -0.234 local terms energy: -61.851948 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -11.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -197.224003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.224003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.224003 (E_RNA) where: Base-Base interactions energy: -129.473 where: short stacking energy: -63.882 Base-Backbone interact. energy: -0.084 local terms energy: -67.666763 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -191.634181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.634181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.634181 (E_RNA) where: Base-Base interactions energy: -127.894 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.001 local terms energy: -63.738645 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -175.251631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.251631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.251631 (E_RNA) where: Base-Base interactions energy: -110.483 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.231 local terms energy: -64.537243 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -86.100325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.100325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.100325 (E_RNA) where: Base-Base interactions energy: -27.103 where: short stacking energy: -25.220 Base-Backbone interact. energy: -0.717 local terms energy: -58.279961 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -90.458122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.458122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.458122 (E_RNA) where: Base-Base interactions energy: -27.875 where: short stacking energy: -24.198 Base-Backbone interact. energy: -0.127 local terms energy: -62.456305 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -9.458 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -96.444355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.444355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.444355 (E_RNA) where: Base-Base interactions energy: -50.190 where: short stacking energy: -46.990 Base-Backbone interact. energy: -0.051 local terms energy: -46.203513 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -6.931 flat angles C4'-P-C4' energy: -5.689 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -84.909895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.909895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.909895 (E_RNA) where: Base-Base interactions energy: -31.582 where: short stacking energy: -27.524 Base-Backbone interact. energy: 1.296 local terms energy: -54.623264 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -8.932 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: 241 Temperature: 0.900000 Total energy: -212.941876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.941876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.941876 (E_RNA) where: Base-Base interactions energy: -135.943 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.055 local terms energy: -76.944185 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -19.227 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -209.209770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.209770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.209770 (E_RNA) where: Base-Base interactions energy: -131.463 where: short stacking energy: -66.686 Base-Backbone interact. energy: -0.015 local terms energy: -77.732059 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -212.019592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.019592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.019592 (E_RNA) where: Base-Base interactions energy: -141.881 where: short stacking energy: -60.631 Base-Backbone interact. energy: -0.192 local terms energy: -69.946637 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -18.328 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -188.395125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.395125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.395125 (E_RNA) where: Base-Base interactions energy: -120.264 where: short stacking energy: -55.259 Base-Backbone interact. energy: -0.614 local terms energy: -67.516836 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -14.845 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -176.106901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.106901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.106901 (E_RNA) where: Base-Base interactions energy: -118.373 where: short stacking energy: -55.819 Base-Backbone interact. energy: 1.440 local terms energy: -59.174009 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -14.005 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -189.261244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.261244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.261244 (E_RNA) where: Base-Base interactions energy: -129.381 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.049 local terms energy: -59.831349 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -88.481321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.481321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.481321 (E_RNA) where: Base-Base interactions energy: -38.947 where: short stacking energy: -36.270 Base-Backbone interact. energy: -0.051 local terms energy: -49.483805 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -4.812 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: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -87.770225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.770225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.770225 (E_RNA) where: Base-Base interactions energy: -38.006 where: short stacking energy: -38.156 Base-Backbone interact. energy: -0.156 local terms energy: -49.608408 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -77.136822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.136822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.136822 (E_RNA) where: Base-Base interactions energy: -30.816 where: short stacking energy: -30.017 Base-Backbone interact. energy: -0.020 local terms energy: -46.300339 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -78.708723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.708723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.708723 (E_RNA) where: Base-Base interactions energy: -34.951 where: short stacking energy: -24.315 Base-Backbone interact. energy: 0.362 local terms energy: -44.120664 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -215.349276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.349276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.349276 (E_RNA) where: Base-Base interactions energy: -137.063 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.014 local terms energy: -78.272330 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -213.785063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.785063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.785063 (E_RNA) where: Base-Base interactions energy: -136.724 where: short stacking energy: -67.450 Base-Backbone interact. energy: -0.021 local terms energy: -77.040167 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -21.157 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -211.194759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.194759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.194759 (E_RNA) where: Base-Base interactions energy: -144.787 where: short stacking energy: -66.033 Base-Backbone interact. energy: -0.848 local terms energy: -65.559583 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -202.859822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.859822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.859822 (E_RNA) where: Base-Base interactions energy: -132.328 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.363 local terms energy: -70.168646 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -180.536191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.536191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.536191 (E_RNA) where: Base-Base interactions energy: -120.980 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.400 local terms energy: -59.156507 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -9.425 flat angles C4'-P-C4' energy: -10.048 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -191.083080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.083080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.083080 (E_RNA) where: Base-Base interactions energy: -131.013 where: short stacking energy: -57.049 Base-Backbone interact. energy: -0.590 local terms energy: -59.480508 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -15.053 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -105.402782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.402782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.402782 (E_RNA) where: Base-Base interactions energy: -42.401 where: short stacking energy: -38.603 Base-Backbone interact. energy: -0.235 local terms energy: -62.766882 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -84.447147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.447147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.447147 (E_RNA) where: Base-Base interactions energy: -26.149 where: short stacking energy: -26.149 Base-Backbone interact. energy: -0.176 local terms energy: -58.121656 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -7.515 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -96.737612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.737612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.737612 (E_RNA) where: Base-Base interactions energy: -43.188 where: short stacking energy: -42.029 Base-Backbone interact. energy: -0.042 local terms energy: -53.507413 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -9.574 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -71.486016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.486016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.486016 (E_RNA) where: Base-Base interactions energy: -26.252 where: short stacking energy: -19.784 Base-Backbone interact. energy: -0.073 local terms energy: -45.160911 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: 2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -215.637294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.637294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.637294 (E_RNA) where: Base-Base interactions energy: -140.089 where: short stacking energy: -66.766 Base-Backbone interact. energy: -0.152 local terms energy: -75.395999 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -204.974817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.974817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.974817 (E_RNA) where: Base-Base interactions energy: -130.624 where: short stacking energy: -72.012 Base-Backbone interact. energy: -0.007 local terms energy: -74.343576 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -202.684401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.684401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.684401 (E_RNA) where: Base-Base interactions energy: -130.965 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.111 local terms energy: -71.608522 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -187.016957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.016957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.016957 (E_RNA) where: Base-Base interactions energy: -114.165 where: short stacking energy: -50.818 Base-Backbone interact. energy: -0.252 local terms energy: -72.600113 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -188.104670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.104670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.104670 (E_RNA) where: Base-Base interactions energy: -123.398 where: short stacking energy: -50.985 Base-Backbone interact. energy: -1.971 local terms energy: -62.735050 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -180.135997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.135997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.135997 (E_RNA) where: Base-Base interactions energy: -111.772 where: short stacking energy: -57.785 Base-Backbone interact. energy: 2.868 local terms energy: -71.232897 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -104.254888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.254888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.254888 (E_RNA) where: Base-Base interactions energy: -53.548 where: short stacking energy: -27.821 Base-Backbone interact. energy: -1.713 local terms energy: -48.993226 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -5.553 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -86.625360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.625360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.625360 (E_RNA) where: Base-Base interactions energy: -40.976 where: short stacking energy: -21.001 Base-Backbone interact. energy: -0.645 local terms energy: -45.004579 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: 1.300 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: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -78.562482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.562482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.562482 (E_RNA) where: Base-Base interactions energy: -25.824 where: short stacking energy: -25.824 Base-Backbone interact. energy: 0.038 local terms energy: -52.776341 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -80.312744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.312744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.312744 (E_RNA) where: Base-Base interactions energy: -29.563 where: short stacking energy: -29.563 Base-Backbone interact. energy: -0.156 local terms energy: -50.593621 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -5.882 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -205.702169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.702169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.702169 (E_RNA) where: Base-Base interactions energy: -134.028 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.632 local terms energy: -71.041798 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -205.699573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.699573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.699573 (E_RNA) where: Base-Base interactions energy: -137.360 where: short stacking energy: -60.685 Base-Backbone interact. energy: -0.034 local terms energy: -68.305289 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -16.397 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -191.625118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.625118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.625118 (E_RNA) where: Base-Base interactions energy: -124.117 where: short stacking energy: -50.689 Base-Backbone interact. energy: -0.120 local terms energy: -67.388294 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -187.126727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.126727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.126727 (E_RNA) where: Base-Base interactions energy: -125.240 where: short stacking energy: -61.630 Base-Backbone interact. energy: 1.179 local terms energy: -63.065556 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -15.318 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -186.167299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.167299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.167299 (E_RNA) where: Base-Base interactions energy: -118.632 where: short stacking energy: -50.587 Base-Backbone interact. energy: -0.040 local terms energy: -67.495097 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -173.934360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.934360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.934360 (E_RNA) where: Base-Base interactions energy: -111.778 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.221 local terms energy: -61.935256 where: bonds (distance) C4'-P energy: -8.434 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -13.994 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: 244 Temperature: 1.200000 Total energy: -107.771874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.771874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.771874 (E_RNA) where: Base-Base interactions energy: -59.510 where: short stacking energy: -47.402 Base-Backbone interact. energy: 0.844 local terms energy: -49.106046 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -95.402392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.402392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.402392 (E_RNA) where: Base-Base interactions energy: -42.842 where: short stacking energy: -33.436 Base-Backbone interact. energy: -0.517 local terms energy: -52.042988 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -4.406 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -74.385121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.385121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.385121 (E_RNA) where: Base-Base interactions energy: -27.999 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.068 local terms energy: -46.318408 where: bonds (distance) C4'-P energy: -7.996 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -74.722728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.722728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.722728 (E_RNA) where: Base-Base interactions energy: -30.263 where: short stacking energy: -24.538 Base-Backbone interact. energy: -0.279 local terms energy: -44.180698 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: 1.143 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: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -210.414046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.414046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.414046 (E_RNA) where: Base-Base interactions energy: -135.832 where: short stacking energy: -60.199 Base-Backbone interact. energy: -0.781 local terms energy: -73.801106 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -20.044 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -224.722018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.722018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.722018 (E_RNA) where: Base-Base interactions energy: -153.154 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.005 local terms energy: -71.562857 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -200.782027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.782027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.782027 (E_RNA) where: Base-Base interactions energy: -132.836 where: short stacking energy: -61.444 Base-Backbone interact. energy: -0.100 local terms energy: -67.846688 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -192.108215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.108215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.108215 (E_RNA) where: Base-Base interactions energy: -121.758 where: short stacking energy: -53.090 Base-Backbone interact. energy: -0.130 local terms energy: -70.219377 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -191.326219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.326219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.326219 (E_RNA) where: Base-Base interactions energy: -122.644 where: short stacking energy: -55.243 Base-Backbone interact. energy: -0.015 local terms energy: -68.666699 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -167.349040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.349040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.349040 (E_RNA) where: Base-Base interactions energy: -111.056 where: short stacking energy: -44.922 Base-Backbone interact. energy: -0.851 local terms energy: -55.442472 where: bonds (distance) C4'-P energy: -5.442 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -10.396 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -94.350279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.350279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.350279 (E_RNA) where: Base-Base interactions energy: -34.948 where: short stacking energy: -30.798 Base-Backbone interact. energy: -0.265 local terms energy: -59.137384 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -7.893 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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -77.698767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.698767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.698767 (E_RNA) where: Base-Base interactions energy: -35.805 where: short stacking energy: -27.591 Base-Backbone interact. energy: 1.050 local terms energy: -42.943608 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -9.075 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -92.157575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.157575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.157575 (E_RNA) where: Base-Base interactions energy: -40.247 where: short stacking energy: -34.379 Base-Backbone interact. energy: -0.410 local terms energy: -51.500851 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -80.698722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.698722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.698722 (E_RNA) where: Base-Base interactions energy: -30.700 where: short stacking energy: -27.827 Base-Backbone interact. energy: -0.112 local terms energy: -49.886062 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -225.115768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.115768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.115768 (E_RNA) where: Base-Base interactions energy: -148.591 where: short stacking energy: -71.064 Base-Backbone interact. energy: -0.053 local terms energy: -76.471151 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -203.034322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.034322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.034322 (E_RNA) where: Base-Base interactions energy: -131.350 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.100 local terms energy: -71.584625 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -201.674604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.674604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.674604 (E_RNA) where: Base-Base interactions energy: -126.633 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.148 local terms energy: -74.893700 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -205.470081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.470081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.470081 (E_RNA) where: Base-Base interactions energy: -124.467 where: short stacking energy: -57.323 Base-Backbone interact. energy: -0.331 local terms energy: -80.672122 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -166.408498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.408498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.408498 (E_RNA) where: Base-Base interactions energy: -112.364 where: short stacking energy: -55.588 Base-Backbone interact. energy: -0.053 local terms energy: -53.991604 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -190.290295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.290295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.290295 (E_RNA) where: Base-Base interactions energy: -123.360 where: short stacking energy: -61.542 Base-Backbone interact. energy: -0.004 local terms energy: -66.925993 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -110.066409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.066409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.066409 (E_RNA) where: Base-Base interactions energy: -63.070 where: short stacking energy: -32.810 Base-Backbone interact. energy: -0.393 local terms energy: -46.602996 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -5.586 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -9.055 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -83.829491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.829491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.829491 (E_RNA) where: Base-Base interactions energy: -28.880 where: short stacking energy: -13.773 Base-Backbone interact. energy: -0.080 local terms energy: -54.869772 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -2.319 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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -108.506163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.506163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.506163 (E_RNA) where: Base-Base interactions energy: -54.921 where: short stacking energy: -33.456 Base-Backbone interact. energy: -0.020 local terms energy: -53.565190 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -74.445242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.445242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.445242 (E_RNA) where: Base-Base interactions energy: -47.509 where: short stacking energy: -22.442 Base-Backbone interact. energy: -0.384 local terms energy: -26.552892 where: bonds (distance) C4'-P energy: -4.826 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -1.697 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -221.513472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.513472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.513472 (E_RNA) where: Base-Base interactions energy: -146.147 where: short stacking energy: -67.938 Base-Backbone interact. energy: -1.784 local terms energy: -73.583078 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -198.098305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.098305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.098305 (E_RNA) where: Base-Base interactions energy: -125.514 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.024 local terms energy: -72.560010 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -197.349462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.349462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.349462 (E_RNA) where: Base-Base interactions energy: -118.153 where: short stacking energy: -61.832 Base-Backbone interact. energy: -0.001 local terms energy: -79.195615 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -175.336635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.336635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.336635 (E_RNA) where: Base-Base interactions energy: -104.569 where: short stacking energy: -49.946 Base-Backbone interact. energy: -0.084 local terms energy: -70.683663 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -17.371 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -183.739596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.739596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.739596 (E_RNA) where: Base-Base interactions energy: -122.289 where: short stacking energy: -54.280 Base-Backbone interact. energy: -0.415 local terms energy: -61.035624 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -174.534874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.534874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.534874 (E_RNA) where: Base-Base interactions energy: -113.872 where: short stacking energy: -50.478 Base-Backbone interact. energy: -0.120 local terms energy: -60.542632 where: bonds (distance) C4'-P energy: -6.949 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -13.569 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -98.765776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.765776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.765776 (E_RNA) where: Base-Base interactions energy: -40.450 where: short stacking energy: -27.858 Base-Backbone interact. energy: 0.021 local terms energy: -58.336833 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -7.442 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -99.495379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.495379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.495379 (E_RNA) where: Base-Base interactions energy: -58.296 where: short stacking energy: -26.601 Base-Backbone interact. energy: -0.315 local terms energy: -40.885270 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -83.290169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.290169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.290169 (E_RNA) where: Base-Base interactions energy: -33.925 where: short stacking energy: -26.767 Base-Backbone interact. energy: 0.894 local terms energy: -50.259238 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -84.901018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.901018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.901018 (E_RNA) where: Base-Base interactions energy: -35.444 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.556 local terms energy: -48.900882 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -5.802 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -207.592169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.592169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.592169 (E_RNA) where: Base-Base interactions energy: -138.434 where: short stacking energy: -63.188 Base-Backbone interact. energy: -0.576 local terms energy: -68.581885 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -15.091 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -211.498313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.498313 (E_RNA) where: Base-Base interactions energy: -134.570 where: short stacking energy: -61.818 Base-Backbone interact. energy: -0.581 local terms energy: -76.348057 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -175.659949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.659949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.659949 (E_RNA) where: Base-Base interactions energy: -114.854 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.703 local terms energy: -60.103016 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -186.758414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.758414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.758414 (E_RNA) where: Base-Base interactions energy: -110.819 where: short stacking energy: -56.896 Base-Backbone interact. energy: -0.049 local terms energy: -75.890902 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -171.737241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.737241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.737241 (E_RNA) where: Base-Base interactions energy: -107.799 where: short stacking energy: -61.141 Base-Backbone interact. energy: -0.076 local terms energy: -63.861911 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -169.258436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.258436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.258436 (E_RNA) where: Base-Base interactions energy: -106.318 where: short stacking energy: -50.547 Base-Backbone interact. energy: 0.241 local terms energy: -63.181862 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -14.346 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: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -89.498216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.498216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.498216 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -32.903 Base-Backbone interact. energy: -0.102 local terms energy: -55.388002 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -8.632 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -92.278338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.278338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.278338 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -29.581 Base-Backbone interact. energy: 0.079 local terms energy: -48.451102 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -92.505703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.505703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.505703 (E_RNA) where: Base-Base interactions energy: -39.438 where: short stacking energy: -26.046 Base-Backbone interact. energy: -0.608 local terms energy: -52.459347 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -72.256671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.256671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.256671 (E_RNA) where: Base-Base interactions energy: -26.092 where: short stacking energy: -22.681 Base-Backbone interact. energy: -0.910 local terms energy: -45.254549 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -8.875 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -8.996 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -193.046596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.046596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.046596 (E_RNA) where: Base-Base interactions energy: -122.914 where: short stacking energy: -57.647 Base-Backbone interact. energy: -0.049 local terms energy: -70.082758 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -210.331889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.331889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.331889 (E_RNA) where: Base-Base interactions energy: -135.900 where: short stacking energy: -63.154 Base-Backbone interact. energy: 1.130 local terms energy: -75.561389 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -189.471332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.471332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.471332 (E_RNA) where: Base-Base interactions energy: -115.717 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.812 local terms energy: -72.942587 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -181.255973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.255973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.255973 (E_RNA) where: Base-Base interactions energy: -112.907 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.010 local terms energy: -68.338442 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -174.672812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.672812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.672812 (E_RNA) where: Base-Base interactions energy: -110.918 where: short stacking energy: -40.896 Base-Backbone interact. energy: -0.337 local terms energy: -63.417639 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -176.582257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.582257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.582257 (E_RNA) where: Base-Base interactions energy: -121.874 where: short stacking energy: -59.209 Base-Backbone interact. energy: 0.085 local terms energy: -54.793492 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -9.164 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -99.722932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.722932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.722932 (E_RNA) where: Base-Base interactions energy: -38.052 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.022 local terms energy: -61.649092 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -90.485364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.485364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.485364 (E_RNA) where: Base-Base interactions energy: -42.269 where: short stacking energy: -42.269 Base-Backbone interact. energy: -0.120 local terms energy: -48.095906 where: bonds (distance) C4'-P energy: -9.230 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -9.239 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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -87.873888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.873888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.873888 (E_RNA) where: Base-Base interactions energy: -45.829 where: short stacking energy: -37.278 Base-Backbone interact. energy: 0.992 local terms energy: -43.037665 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -77.069723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.069723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.069723 (E_RNA) where: Base-Base interactions energy: -31.528 where: short stacking energy: -20.051 Base-Backbone interact. energy: -0.122 local terms energy: -45.419633 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -205.556386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.556386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.556386 (E_RNA) where: Base-Base interactions energy: -138.304 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.025 local terms energy: -67.227508 where: bonds (distance) C4'-P energy: -7.639 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -18.246 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -194.099390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.099390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.099390 (E_RNA) where: Base-Base interactions energy: -123.839 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.007 local terms energy: -70.253290 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -189.831043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.831043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.831043 (E_RNA) where: Base-Base interactions energy: -120.389 where: short stacking energy: -67.949 Base-Backbone interact. energy: 2.501 local terms energy: -71.942692 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -15.179 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: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -179.310965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.310965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.310965 (E_RNA) where: Base-Base interactions energy: -114.401 where: short stacking energy: -52.098 Base-Backbone interact. energy: -0.203 local terms energy: -64.706563 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -195.005764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.005764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.005764 (E_RNA) where: Base-Base interactions energy: -128.329 where: short stacking energy: -58.943 Base-Backbone interact. energy: -0.722 local terms energy: -65.954559 where: bonds (distance) C4'-P energy: -8.137 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -153.688077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.688077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.688077 (E_RNA) where: Base-Base interactions energy: -101.099 where: short stacking energy: -43.342 Base-Backbone interact. energy: -0.111 local terms energy: -52.477256 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -85.805002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.805002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.805002 (E_RNA) where: Base-Base interactions energy: -42.708 where: short stacking energy: -42.708 Base-Backbone interact. energy: -0.233 local terms energy: -42.863880 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -8.265 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -4.494 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -88.321523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.321523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.321523 (E_RNA) where: Base-Base interactions energy: -36.679 where: short stacking energy: -29.153 Base-Backbone interact. energy: 0.939 local terms energy: -52.581457 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -88.779546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.779546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.779546 (E_RNA) where: Base-Base interactions energy: -39.663 where: short stacking energy: -30.911 Base-Backbone interact. energy: -0.152 local terms energy: -48.964266 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -10.273 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -74.034224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.034224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.034224 (E_RNA) where: Base-Base interactions energy: -25.794 where: short stacking energy: -25.794 Base-Backbone interact. energy: -0.195 local terms energy: -48.044444 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -0.392 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -221.612398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.612398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.612398 (E_RNA) where: Base-Base interactions energy: -151.159 where: short stacking energy: -65.507 Base-Backbone interact. energy: -0.001 local terms energy: -70.452454 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -18.203 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -208.445327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.445327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.445327 (E_RNA) where: Base-Base interactions energy: -136.996 where: short stacking energy: -62.920 Base-Backbone interact. energy: -0.150 local terms energy: -71.300033 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -180.838738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.838738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.838738 (E_RNA) where: Base-Base interactions energy: -106.659 where: short stacking energy: -52.923 Base-Backbone interact. energy: -0.094 local terms energy: -74.086203 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -177.468408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.468408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.468408 (E_RNA) where: Base-Base interactions energy: -115.730 where: short stacking energy: -50.512 Base-Backbone interact. energy: -0.257 local terms energy: -61.480578 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -13.732 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -192.358442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.358442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.358442 (E_RNA) where: Base-Base interactions energy: -127.711 where: short stacking energy: -61.201 Base-Backbone interact. energy: -0.010 local terms energy: -64.636744 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -126.232600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.232600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.232600 (E_RNA) where: Base-Base interactions energy: -76.009 where: short stacking energy: -43.776 Base-Backbone interact. energy: -0.250 local terms energy: -49.974215 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -3.849 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -103.164304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.164304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.164304 (E_RNA) where: Base-Base interactions energy: -50.114 where: short stacking energy: -44.207 Base-Backbone interact. energy: -0.192 local terms energy: -52.858416 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -93.279261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.279261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.279261 (E_RNA) where: Base-Base interactions energy: -41.478 where: short stacking energy: -23.703 Base-Backbone interact. energy: -0.558 local terms energy: -51.243116 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -81.882932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.882932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.882932 (E_RNA) where: Base-Base interactions energy: -28.446 where: short stacking energy: -28.446 Base-Backbone interact. energy: -0.089 local terms energy: -53.348159 where: bonds (distance) C4'-P energy: -6.807 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -6.751 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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -82.051617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.051617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.051617 (E_RNA) where: Base-Base interactions energy: -29.903 where: short stacking energy: -23.929 Base-Backbone interact. energy: -0.126 local terms energy: -52.022159 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: 1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -207.763061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.763061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.763061 (E_RNA) where: Base-Base interactions energy: -138.449 where: short stacking energy: -55.556 Base-Backbone interact. energy: -0.411 local terms energy: -68.903129 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -207.219880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.219880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.219880 (E_RNA) where: Base-Base interactions energy: -135.137 where: short stacking energy: -66.803 Base-Backbone interact. energy: -0.381 local terms energy: -71.701615 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -196.250141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.250141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.250141 (E_RNA) where: Base-Base interactions energy: -135.972 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.213 local terms energy: -60.065197 where: bonds (distance) C4'-P energy: -6.643 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -11.157 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: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -175.078577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.078577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.078577 (E_RNA) where: Base-Base interactions energy: -105.374 where: short stacking energy: -48.173 Base-Backbone interact. energy: 0.700 local terms energy: -70.404536 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -13.405 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -155.751947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.751947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.751947 (E_RNA) where: Base-Base interactions energy: -96.513 where: short stacking energy: -39.317 Base-Backbone interact. energy: -1.373 local terms energy: -57.866311 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -196.716050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.716050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.716050 (E_RNA) where: Base-Base interactions energy: -123.202 where: short stacking energy: -54.305 Base-Backbone interact. energy: -0.611 local terms energy: -72.903196 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -97.578890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.578890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.578890 (E_RNA) where: Base-Base interactions energy: -38.694 where: short stacking energy: -34.809 Base-Backbone interact. energy: 0.734 local terms energy: -59.618659 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -8.456 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -93.078521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.078521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.078521 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -31.427 Base-Backbone interact. energy: -0.401 local terms energy: -45.713673 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: 1.495 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -87.170291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.170291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.170291 (E_RNA) where: Base-Base interactions energy: -49.179 where: short stacking energy: -28.469 Base-Backbone interact. energy: -0.130 local terms energy: -37.861246 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -71.465158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.465158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.465158 (E_RNA) where: Base-Base interactions energy: -29.536 where: short stacking energy: -27.496 Base-Backbone interact. energy: -0.313 local terms energy: -41.615866 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -224.064361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.064361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.064361 (E_RNA) where: Base-Base interactions energy: -156.527 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.304 local terms energy: -67.233047 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -205.612480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.612480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.612480 (E_RNA) where: Base-Base interactions energy: -130.184 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.079 local terms energy: -75.348666 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -17.124 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -196.656964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.656964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.656964 (E_RNA) where: Base-Base interactions energy: -131.156 where: short stacking energy: -55.298 Base-Backbone interact. energy: -0.883 local terms energy: -64.617744 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -188.519323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.519323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.519323 (E_RNA) where: Base-Base interactions energy: -118.804 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.530 local terms energy: -69.185151 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -17.625 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: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -160.647303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.647303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.647303 (E_RNA) where: Base-Base interactions energy: -105.514 where: short stacking energy: -50.108 Base-Backbone interact. energy: -0.155 local terms energy: -54.977733 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -160.545210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.545210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.545210 (E_RNA) where: Base-Base interactions energy: -98.327 where: short stacking energy: -48.688 Base-Backbone interact. energy: 0.014 local terms energy: -62.232335 where: bonds (distance) C4'-P energy: -7.879 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -14.942 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -88.937612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.937612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.937612 (E_RNA) where: Base-Base interactions energy: -43.728 where: short stacking energy: -31.450 Base-Backbone interact. energy: -0.409 local terms energy: -44.800883 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -82.848614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.848614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.848614 (E_RNA) where: Base-Base interactions energy: -34.290 where: short stacking energy: -32.578 Base-Backbone interact. energy: -0.367 local terms energy: -48.191869 where: bonds (distance) C4'-P energy: -7.387 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -0.706 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: 253 Temperature: 1.300000 Total energy: -78.667088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.667088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.667088 (E_RNA) where: Base-Base interactions energy: -30.157 where: short stacking energy: -26.460 Base-Backbone interact. energy: -0.360 local terms energy: -48.150015 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -81.757777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.757777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.757777 (E_RNA) where: Base-Base interactions energy: -35.144 where: short stacking energy: -32.395 Base-Backbone interact. energy: 1.676 local terms energy: -48.289011 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -210.024266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.024266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.024266 (E_RNA) where: Base-Base interactions energy: -132.548 where: short stacking energy: -56.847 Base-Backbone interact. energy: -0.012 local terms energy: -77.464010 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -17.070 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -212.033934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.033934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.033934 (E_RNA) where: Base-Base interactions energy: -133.264 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.001 local terms energy: -78.769066 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -190.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.170294 (E_RNA) where: Base-Base interactions energy: -123.568 where: short stacking energy: -46.899 Base-Backbone interact. energy: -0.623 local terms energy: -65.979280 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -196.098147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.098147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.098147 (E_RNA) where: Base-Base interactions energy: -124.039 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.389 local terms energy: -71.670174 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -19.153 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -180.496155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.496155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.496155 (E_RNA) where: Base-Base interactions energy: -121.041 where: short stacking energy: -54.278 Base-Backbone interact. energy: -0.141 local terms energy: -59.314485 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -147.007828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.007828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.007828 (E_RNA) where: Base-Base interactions energy: -89.069 where: short stacking energy: -44.696 Base-Backbone interact. energy: 0.828 local terms energy: -58.767245 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -102.832768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.832768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.832768 (E_RNA) where: Base-Base interactions energy: -39.346 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.294 local terms energy: -63.192731 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -4.132 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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -79.485805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.485805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.485805 (E_RNA) where: Base-Base interactions energy: -37.841 where: short stacking energy: -37.841 Base-Backbone interact. energy: 1.677 local terms energy: -43.321387 where: bonds (distance) C4'-P energy: -4.493 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -7.038 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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -82.023723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.023723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.023723 (E_RNA) where: Base-Base interactions energy: -25.779 where: short stacking energy: -22.446 Base-Backbone interact. energy: 0.090 local terms energy: -56.334207 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -78.269325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.269325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.269325 (E_RNA) where: Base-Base interactions energy: -33.856 where: short stacking energy: -25.149 Base-Backbone interact. energy: -0.230 local terms energy: -44.183111 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -7.693 flat angles C4'-P-C4' energy: -6.656 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -6.128 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -208.226637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.226637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.226637 (E_RNA) where: Base-Base interactions energy: -133.995 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.506 local terms energy: -73.725908 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -205.387050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.387050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.387050 (E_RNA) where: Base-Base interactions energy: -130.368 where: short stacking energy: -59.744 Base-Backbone interact. energy: -0.231 local terms energy: -74.788442 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -16.305 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: 255 Temperature: 1.000000 Total energy: -185.486335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.486335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.486335 (E_RNA) where: Base-Base interactions energy: -126.732 where: short stacking energy: -52.187 Base-Backbone interact. energy: -0.149 local terms energy: -58.605693 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -192.884050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.884050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.884050 (E_RNA) where: Base-Base interactions energy: -128.019 where: short stacking energy: -53.047 Base-Backbone interact. energy: -0.431 local terms energy: -64.433983 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -15.395 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: 255 Temperature: 1.100000 Total energy: -170.374364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.374364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.374364 (E_RNA) where: Base-Base interactions energy: -110.321 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.171 local terms energy: -59.881981 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -157.601526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.601526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.601526 (E_RNA) where: Base-Base interactions energy: -95.874 where: short stacking energy: -53.484 Base-Backbone interact. energy: 0.774 local terms energy: -62.502281 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -14.249 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -93.149605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.149605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.149605 (E_RNA) where: Base-Base interactions energy: -35.252 where: short stacking energy: -31.583 Base-Backbone interact. energy: -1.170 local terms energy: -56.727452 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -78.640341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.640341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.640341 (E_RNA) where: Base-Base interactions energy: -29.673 where: short stacking energy: -27.546 Base-Backbone interact. energy: -0.367 local terms energy: -48.600233 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -87.310062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.310062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.310062 (E_RNA) where: Base-Base interactions energy: -39.634 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.206 local terms energy: -47.470281 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -85.710238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.710238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.710238 (E_RNA) where: Base-Base interactions energy: -39.436 where: short stacking energy: -33.637 Base-Backbone interact. energy: 1.211 local terms energy: -47.485710 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -6.484 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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -217.699135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.699135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.699135 (E_RNA) where: Base-Base interactions energy: -149.229 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.705 local terms energy: -67.764905 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -17.129 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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -202.813056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.813056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.813056 (E_RNA) where: Base-Base interactions energy: -126.213 where: short stacking energy: -57.671 Base-Backbone interact. energy: -1.032 local terms energy: -75.568068 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -199.556189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.556189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.556189 (E_RNA) where: Base-Base interactions energy: -138.867 where: short stacking energy: -64.916 Base-Backbone interact. energy: -0.071 local terms energy: -60.618618 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -170.895800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.895800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.895800 (E_RNA) where: Base-Base interactions energy: -108.626 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.340 local terms energy: -61.929663 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -183.874112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.874112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.874112 (E_RNA) where: Base-Base interactions energy: -119.346 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.175 local terms energy: -64.353148 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -154.136174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.136174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.136174 (E_RNA) where: Base-Base interactions energy: -91.918 where: short stacking energy: -47.829 Base-Backbone interact. energy: -0.045 local terms energy: -62.172951 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -10.103 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -84.270077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.270077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.270077 (E_RNA) where: Base-Base interactions energy: -33.479 where: short stacking energy: -24.596 Base-Backbone interact. energy: -1.318 local terms energy: -49.473770 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -82.023067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.023067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.023067 (E_RNA) where: Base-Base interactions energy: -33.519 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.724 local terms energy: -47.780768 where: bonds (distance) C4'-P energy: -6.341 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -83.286862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.286862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.286862 (E_RNA) where: Base-Base interactions energy: -29.495 where: short stacking energy: -29.795 Base-Backbone interact. energy: -0.183 local terms energy: -53.608828 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -76.263777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.263777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.263777 (E_RNA) where: Base-Base interactions energy: -18.441 where: short stacking energy: -14.025 Base-Backbone interact. energy: 0.083 local terms energy: -57.904992 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -217.974887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.974887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.974887 (E_RNA) where: Base-Base interactions energy: -150.895 where: short stacking energy: -68.312 Base-Backbone interact. energy: -1.790 local terms energy: -65.290415 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -201.729101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.729101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.729101 (E_RNA) where: Base-Base interactions energy: -132.727 where: short stacking energy: -65.457 Base-Backbone interact. energy: -0.348 local terms energy: -68.654280 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -9.291 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -192.188368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.188368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.188368 (E_RNA) where: Base-Base interactions energy: -127.900 where: short stacking energy: -55.445 Base-Backbone interact. energy: 1.493 local terms energy: -65.781519 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -13.367 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -180.181960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.181960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.181960 (E_RNA) where: Base-Base interactions energy: -110.626 where: short stacking energy: -46.712 Base-Backbone interact. energy: -0.328 local terms energy: -69.227442 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -7.763 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -177.434046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.434046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.434046 (E_RNA) where: Base-Base interactions energy: -115.681 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.133 local terms energy: -61.620159 where: bonds (distance) C4'-P energy: -10.010 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -10.437 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: 257 Temperature: 1.150000 Total energy: -167.708128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.708128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.708128 (E_RNA) where: Base-Base interactions energy: -107.140 where: short stacking energy: -59.824 Base-Backbone interact. energy: 1.585 local terms energy: -62.153269 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -13.129 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: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -90.981184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.981184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.981184 (E_RNA) where: Base-Base interactions energy: -43.855 where: short stacking energy: -35.728 Base-Backbone interact. energy: -0.083 local terms energy: -47.043628 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -83.862860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.862860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.862860 (E_RNA) where: Base-Base interactions energy: -33.051 where: short stacking energy: -32.785 Base-Backbone interact. energy: -0.242 local terms energy: -50.570501 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -6.918 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -87.663783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.663783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.663783 (E_RNA) where: Base-Base interactions energy: -39.150 where: short stacking energy: -32.548 Base-Backbone interact. energy: 0.605 local terms energy: -49.119335 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -4.385 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: 257 Temperature: 1.350000 Total energy: -89.582794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.582794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.582794 (E_RNA) where: Base-Base interactions energy: -31.295 where: short stacking energy: -31.295 Base-Backbone interact. energy: -0.001 local terms energy: -58.286166 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -12.202 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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -221.888440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.888440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.888440 (E_RNA) where: Base-Base interactions energy: -151.437 where: short stacking energy: -70.640 Base-Backbone interact. energy: -0.079 local terms energy: -70.372530 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -201.400585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.400585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.400585 (E_RNA) where: Base-Base interactions energy: -135.257 where: short stacking energy: -66.766 Base-Backbone interact. energy: -0.096 local terms energy: -66.047561 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -19.702 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: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -179.691467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.691467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.691467 (E_RNA) where: Base-Base interactions energy: -110.708 where: short stacking energy: -53.240 Base-Backbone interact. energy: -0.151 local terms energy: -68.832109 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -192.355197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.355197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.355197 (E_RNA) where: Base-Base interactions energy: -128.517 where: short stacking energy: -60.800 Base-Backbone interact. energy: -0.105 local terms energy: -63.733502 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -8.846 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -191.165139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.165139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.165139 (E_RNA) where: Base-Base interactions energy: -128.180 where: short stacking energy: -62.032 Base-Backbone interact. energy: -1.152 local terms energy: -61.833414 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -7.809 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -166.184864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.184864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.184864 (E_RNA) where: Base-Base interactions energy: -102.652 where: short stacking energy: -54.113 Base-Backbone interact. energy: -0.030 local terms energy: -63.502212 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -105.513965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.513965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.513965 (E_RNA) where: Base-Base interactions energy: -49.058 where: short stacking energy: -39.077 Base-Backbone interact. energy: -0.128 local terms energy: -56.327739 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -99.481377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.481377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.481377 (E_RNA) where: Base-Base interactions energy: -36.247 where: short stacking energy: -36.247 Base-Backbone interact. energy: -0.914 local terms energy: -62.319639 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -6.908 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -87.619001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.619001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.619001 (E_RNA) where: Base-Base interactions energy: -30.088 where: short stacking energy: -30.088 Base-Backbone interact. energy: -0.135 local terms energy: -57.395999 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -76.760526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.760526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.760526 (E_RNA) where: Base-Base interactions energy: -35.774 where: short stacking energy: -35.774 Base-Backbone interact. energy: 0.877 local terms energy: -41.863764 where: bonds (distance) C4'-P energy: -1.287 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -6.378 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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -215.341494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.341494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.341494 (E_RNA) where: Base-Base interactions energy: -135.028 where: short stacking energy: -66.421 Base-Backbone interact. energy: -0.067 local terms energy: -80.245962 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -209.206997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.206997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.206997 (E_RNA) where: Base-Base interactions energy: -128.926 where: short stacking energy: -64.322 Base-Backbone interact. energy: -0.944 local terms energy: -79.337627 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -177.446721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.446721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.446721 (E_RNA) where: Base-Base interactions energy: -111.328 where: short stacking energy: -47.860 Base-Backbone interact. energy: -0.207 local terms energy: -65.911644 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -12.752 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: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -204.192332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.192332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.192332 (E_RNA) where: Base-Base interactions energy: -131.340 where: short stacking energy: -55.340 Base-Backbone interact. energy: -0.005 local terms energy: -72.847923 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -190.541659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.541659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.541659 (E_RNA) where: Base-Base interactions energy: -122.394 where: short stacking energy: -55.665 Base-Backbone interact. energy: -0.703 local terms energy: -67.444618 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -161.994019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.994019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.994019 (E_RNA) where: Base-Base interactions energy: -94.425 where: short stacking energy: -44.833 Base-Backbone interact. energy: 0.172 local terms energy: -67.740953 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -13.300 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -89.498529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.498529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.498529 (E_RNA) where: Base-Base interactions energy: -30.005 where: short stacking energy: -30.005 Base-Backbone interact. energy: -0.150 local terms energy: -59.343796 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -3.025 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: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -80.772401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.772401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.772401 (E_RNA) where: Base-Base interactions energy: -22.536 where: short stacking energy: -21.323 Base-Backbone interact. energy: -0.322 local terms energy: -57.914556 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -76.030309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.030309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.030309 (E_RNA) where: Base-Base interactions energy: -30.638 where: short stacking energy: -22.068 Base-Backbone interact. energy: -0.257 local terms energy: -45.135111 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -6.961 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -84.219178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.219178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.219178 (E_RNA) where: Base-Base interactions energy: -28.281 where: short stacking energy: -28.281 Base-Backbone interact. energy: -0.028 local terms energy: -55.910221 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -8.741 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: 260 Temperature: 0.900000 Total energy: -217.743989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.743989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.743989 (E_RNA) where: Base-Base interactions energy: -144.862 where: short stacking energy: -64.556 Base-Backbone interact. energy: -0.050 local terms energy: -72.832232 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -19.822 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -205.500628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.500628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.500628 (E_RNA) where: Base-Base interactions energy: -138.344 where: short stacking energy: -62.756 Base-Backbone interact. energy: -0.133 local terms energy: -67.024160 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -203.346318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.346318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.346318 (E_RNA) where: Base-Base interactions energy: -130.521 where: short stacking energy: -64.140 Base-Backbone interact. energy: -0.085 local terms energy: -72.739944 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -175.298334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.298334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.298334 (E_RNA) where: Base-Base interactions energy: -114.819 where: short stacking energy: -61.477 Base-Backbone interact. energy: -1.290 local terms energy: -59.189966 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -181.892752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892752 (E_RNA) where: Base-Base interactions energy: -110.753 where: short stacking energy: -51.545 Base-Backbone interact. energy: -0.255 local terms energy: -70.884450 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -18.949 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -166.073155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.073155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.073155 (E_RNA) where: Base-Base interactions energy: -104.849 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.761 local terms energy: -60.463134 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -87.378684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.378684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.378684 (E_RNA) where: Base-Base interactions energy: -31.389 where: short stacking energy: -27.646 Base-Backbone interact. energy: -0.062 local terms energy: -55.927313 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -87.921165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.921165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.921165 (E_RNA) where: Base-Base interactions energy: -40.412 where: short stacking energy: -38.376 Base-Backbone interact. energy: -0.190 local terms energy: -47.319316 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -91.022164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.022164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.022164 (E_RNA) where: Base-Base interactions energy: -38.480 where: short stacking energy: -38.480 Base-Backbone interact. energy: -0.424 local terms energy: -52.118787 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -74.643564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.643564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.643564 (E_RNA) where: Base-Base interactions energy: -31.421 where: short stacking energy: -25.420 Base-Backbone interact. energy: -0.473 local terms energy: -42.749608 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -216.452570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.452570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.452570 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -66.480 Base-Backbone interact. energy: -0.054 local terms energy: -70.576732 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -21.049 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: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -207.681408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.681408 (E_RNA) where: Base-Base interactions energy: -134.358 where: short stacking energy: -62.702 Base-Backbone interact. energy: -0.144 local terms energy: -73.179226 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -188.779457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.779457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.779457 (E_RNA) where: Base-Base interactions energy: -121.010 where: short stacking energy: -57.337 Base-Backbone interact. energy: 0.126 local terms energy: -67.895584 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -12.828 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -183.699221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.699221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.699221 (E_RNA) where: Base-Base interactions energy: -113.591 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.010 local terms energy: -70.098695 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -17.186 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -207.477880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.477880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.477880 (E_RNA) where: Base-Base interactions energy: -137.297 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.052 local terms energy: -70.128037 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -171.944512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.944512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.944512 (E_RNA) where: Base-Base interactions energy: -109.799 where: short stacking energy: -48.097 Base-Backbone interact. energy: -0.156 local terms energy: -61.989709 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -96.357182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.357182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.357182 (E_RNA) where: Base-Base interactions energy: -34.979 where: short stacking energy: -34.979 Base-Backbone interact. energy: -0.075 local terms energy: -61.302378 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -10.738 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -86.944271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.944271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.944271 (E_RNA) where: Base-Base interactions energy: -34.157 where: short stacking energy: -28.891 Base-Backbone interact. energy: -0.249 local terms energy: -52.538292 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -90.824074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.824074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.824074 (E_RNA) where: Base-Base interactions energy: -42.886 where: short stacking energy: -26.914 Base-Backbone interact. energy: -0.192 local terms energy: -47.745411 where: bonds (distance) C4'-P energy: -8.254 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -83.509666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.509666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.509666 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -22.271 Base-Backbone interact. energy: -0.009 local terms energy: -42.894585 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -3.142 tors. eta vs tors. theta energy: -2.802 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -223.357886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.357886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.357886 (E_RNA) where: Base-Base interactions energy: -152.033 where: short stacking energy: -63.480 Base-Backbone interact. energy: -0.185 local terms energy: -71.139444 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -202.032571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.032571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.032571 (E_RNA) where: Base-Base interactions energy: -133.942 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.053 local terms energy: -68.036988 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -201.690467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.690467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.690467 (E_RNA) where: Base-Base interactions energy: -127.012 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.119 local terms energy: -74.559466 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -178.631496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.631496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.631496 (E_RNA) where: Base-Base interactions energy: -121.129 where: short stacking energy: -47.442 Base-Backbone interact. energy: -0.071 local terms energy: -57.432187 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -3.620 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -192.461091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.461091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.461091 (E_RNA) where: Base-Base interactions energy: -121.308 where: short stacking energy: -52.672 Base-Backbone interact. energy: -1.287 local terms energy: -69.865528 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -14.104 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -166.040552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.040552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.040552 (E_RNA) where: Base-Base interactions energy: -104.869 where: short stacking energy: -54.519 Base-Backbone interact. energy: -0.956 local terms energy: -60.215488 where: bonds (distance) C4'-P energy: -5.453 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -81.833140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.833140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.833140 (E_RNA) where: Base-Base interactions energy: -26.991 where: short stacking energy: -26.991 Base-Backbone interact. energy: -0.145 local terms energy: -54.696679 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -87.788256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.788256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.788256 (E_RNA) where: Base-Base interactions energy: -36.949 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.697 local terms energy: -50.142419 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -3.611 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -78.870114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.870114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.870114 (E_RNA) where: Base-Base interactions energy: -28.044 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.592 local terms energy: -50.234120 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -4.114 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -76.630052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.630052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.630052 (E_RNA) where: Base-Base interactions energy: -29.121 where: short stacking energy: -25.060 Base-Backbone interact. energy: -0.081 local terms energy: -47.427289 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -217.275127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.275127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.275127 (E_RNA) where: Base-Base interactions energy: -140.091 where: short stacking energy: -65.555 Base-Backbone interact. energy: -0.042 local terms energy: -77.141553 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -20.265 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -207.426447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.426447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.426447 (E_RNA) where: Base-Base interactions energy: -131.937 where: short stacking energy: -64.041 Base-Backbone interact. energy: -0.541 local terms energy: -74.948139 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -204.754313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.754313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.754313 (E_RNA) where: Base-Base interactions energy: -135.353 where: short stacking energy: -58.954 Base-Backbone interact. energy: -0.265 local terms energy: -69.136544 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -205.246664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.246664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.246664 (E_RNA) where: Base-Base interactions energy: -124.000 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.391 local terms energy: -80.855510 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -20.019 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: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -192.001937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.001937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.001937 (E_RNA) where: Base-Base interactions energy: -126.205 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.167 local terms energy: -65.630485 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -163.445839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.445839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.445839 (E_RNA) where: Base-Base interactions energy: -108.348 where: short stacking energy: -50.241 Base-Backbone interact. energy: -0.714 local terms energy: -54.383334 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -3.259 tors. eta vs tors. theta energy: -10.842 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -94.796954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.796954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.796954 (E_RNA) where: Base-Base interactions energy: -36.410 where: short stacking energy: -32.693 Base-Backbone interact. energy: -0.049 local terms energy: -58.338664 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -86.120253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.120253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.120253 (E_RNA) where: Base-Base interactions energy: -25.037 where: short stacking energy: -25.037 Base-Backbone interact. energy: -0.138 local terms energy: -60.946079 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -10.017 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -76.253359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.253359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.253359 (E_RNA) where: Base-Base interactions energy: -29.259 where: short stacking energy: -17.156 Base-Backbone interact. energy: -0.373 local terms energy: -46.621182 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -77.099533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.099533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.099533 (E_RNA) where: Base-Base interactions energy: -26.914 where: short stacking energy: -26.038 Base-Backbone interact. energy: 0.588 local terms energy: -50.773655 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -210.504771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.504771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.504771 (E_RNA) where: Base-Base interactions energy: -140.152 where: short stacking energy: -66.420 Base-Backbone interact. energy: -0.054 local terms energy: -70.299441 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -209.983359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.983359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.983359 (E_RNA) where: Base-Base interactions energy: -131.029 where: short stacking energy: -64.186 Base-Backbone interact. energy: -0.413 local terms energy: -78.541854 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -20.397 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -215.192430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.192430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.192430 (E_RNA) where: Base-Base interactions energy: -143.107 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.035 local terms energy: -72.050417 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -21.290 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -185.553268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.553268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.553268 (E_RNA) where: Base-Base interactions energy: -111.716 where: short stacking energy: -52.324 Base-Backbone interact. energy: -0.050 local terms energy: -73.786791 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -17.106 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -178.514859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.514859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.514859 (E_RNA) where: Base-Base interactions energy: -124.805 where: short stacking energy: -53.435 Base-Backbone interact. energy: -0.005 local terms energy: -53.705336 where: bonds (distance) C4'-P energy: -4.310 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -177.527713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.527713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.527713 (E_RNA) where: Base-Base interactions energy: -128.679 where: short stacking energy: -54.318 Base-Backbone interact. energy: -0.108 local terms energy: -48.740987 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -2.348 tors. eta vs tors. theta energy: -11.827 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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -95.117721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.117721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.117721 (E_RNA) where: Base-Base interactions energy: -38.057 where: short stacking energy: -38.057 Base-Backbone interact. energy: -0.107 local terms energy: -56.953657 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -88.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.901267 (E_RNA) where: Base-Base interactions energy: -36.957 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.085 local terms energy: -51.858978 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -77.212855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.212855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.212855 (E_RNA) where: Base-Base interactions energy: -28.472 where: short stacking energy: -26.085 Base-Backbone interact. energy: -0.098 local terms energy: -48.643559 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: 1.364 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -78.043339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.043339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.043339 (E_RNA) where: Base-Base interactions energy: -25.604 where: short stacking energy: -24.484 Base-Backbone interact. energy: -0.027 local terms energy: -52.412207 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: 2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -195.447346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.447346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.447346 (E_RNA) where: Base-Base interactions energy: -125.329 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.522 local terms energy: -69.596494 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -13.904 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -203.449843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.449843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.449843 (E_RNA) where: Base-Base interactions energy: -128.979 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.028 local terms energy: -74.443008 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -201.779847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.779847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.779847 (E_RNA) where: Base-Base interactions energy: -132.792 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.092 local terms energy: -68.895659 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -192.601507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.601507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.601507 (E_RNA) where: Base-Base interactions energy: -119.439 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.008 local terms energy: -73.154305 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -176.342011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.342011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.342011 (E_RNA) where: Base-Base interactions energy: -109.673 where: short stacking energy: -58.451 Base-Backbone interact. energy: -0.033 local terms energy: -66.635694 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -15.106 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: 265 Temperature: 1.150000 Total energy: -91.109899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.109899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.109899 (E_RNA) where: Base-Base interactions energy: -31.277 where: short stacking energy: -31.277 Base-Backbone interact. energy: -0.010 local terms energy: -59.822932 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -8.155 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -157.971028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.971028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.971028 (E_RNA) where: Base-Base interactions energy: -101.001 where: short stacking energy: -49.101 Base-Backbone interact. energy: -0.134 local terms energy: -56.835743 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -10.035 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -97.211394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.211394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.211394 (E_RNA) where: Base-Base interactions energy: -49.931 where: short stacking energy: -24.427 Base-Backbone interact. energy: -0.132 local terms energy: -47.149233 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -5.876 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -2.677 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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -84.129419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.129419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.129419 (E_RNA) where: Base-Base interactions energy: -33.808 where: short stacking energy: -33.808 Base-Backbone interact. energy: -0.212 local terms energy: -50.109415 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -4.101 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -70.990456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.990456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.990456 (E_RNA) where: Base-Base interactions energy: -25.866 where: short stacking energy: -25.866 Base-Backbone interact. energy: -0.235 local terms energy: -44.890058 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -7.452 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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -196.188733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.188733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.188733 (E_RNA) where: Base-Base interactions energy: -131.550 where: short stacking energy: -52.683 Base-Backbone interact. energy: -0.493 local terms energy: -64.145338 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -14.193 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -199.702220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.702220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.702220 (E_RNA) where: Base-Base interactions energy: -127.270 where: short stacking energy: -61.712 Base-Backbone interact. energy: -0.301 local terms energy: -72.131110 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -210.542256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.542256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.542256 (E_RNA) where: Base-Base interactions energy: -137.818 where: short stacking energy: -68.679 Base-Backbone interact. energy: 2.833 local terms energy: -75.557441 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -207.645246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.645246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.645246 (E_RNA) where: Base-Base interactions energy: -139.135 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.009 local terms energy: -68.501631 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -172.551590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.551590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.551590 (E_RNA) where: Base-Base interactions energy: -102.475 where: short stacking energy: -40.992 Base-Backbone interact. energy: -0.259 local terms energy: -69.817309 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -11.378 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: 266 Temperature: 1.150000 Total energy: -116.779879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.779879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.779879 (E_RNA) where: Base-Base interactions energy: -60.438 where: short stacking energy: -46.543 Base-Backbone interact. energy: -0.130 local terms energy: -56.211800 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -125.497995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.497995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.497995 (E_RNA) where: Base-Base interactions energy: -74.574 where: short stacking energy: -35.290 Base-Backbone interact. energy: 0.345 local terms energy: -51.269007 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -9.881 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -122.252028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.252028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.252028 (E_RNA) where: Base-Base interactions energy: -64.647 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.111 local terms energy: -57.494417 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -84.849081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.849081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.849081 (E_RNA) where: Base-Base interactions energy: -28.470 where: short stacking energy: -27.481 Base-Backbone interact. energy: -0.281 local terms energy: -56.097654 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -98.600942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.600942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.600942 (E_RNA) where: Base-Base interactions energy: -52.226 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.608 local terms energy: -45.766940 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -9.868 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -1.593 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -204.303411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.303411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.303411 (E_RNA) where: Base-Base interactions energy: -129.295 where: short stacking energy: -61.042 Base-Backbone interact. energy: 0.632 local terms energy: -75.640153 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -206.619720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.619720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.619720 (E_RNA) where: Base-Base interactions energy: -140.375 where: short stacking energy: -57.835 Base-Backbone interact. energy: -0.050 local terms energy: -66.194798 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -204.186445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.186445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.186445 (E_RNA) where: Base-Base interactions energy: -126.931 where: short stacking energy: -63.425 Base-Backbone interact. energy: -1.301 local terms energy: -75.954178 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -16.958 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -206.512886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.512886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.512886 (E_RNA) where: Base-Base interactions energy: -129.236 where: short stacking energy: -65.136 Base-Backbone interact. energy: -0.003 local terms energy: -77.273659 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -193.435743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.435743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.435743 (E_RNA) where: Base-Base interactions energy: -131.232 where: short stacking energy: -48.162 Base-Backbone interact. energy: 1.511 local terms energy: -63.714457 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -13.504 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -101.505935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.505935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.505935 (E_RNA) where: Base-Base interactions energy: -49.605 where: short stacking energy: -46.838 Base-Backbone interact. energy: 0.381 local terms energy: -52.282739 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -8.911 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -102.319923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.319923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.319923 (E_RNA) where: Base-Base interactions energy: -56.930 where: short stacking energy: -25.321 Base-Backbone interact. energy: -1.752 local terms energy: -43.638058 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -6.153 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -87.831544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.831544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.831544 (E_RNA) where: Base-Base interactions energy: -37.819 where: short stacking energy: -30.439 Base-Backbone interact. energy: -0.121 local terms energy: -49.891765 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -85.740012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.740012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.740012 (E_RNA) where: Base-Base interactions energy: -27.711 where: short stacking energy: -27.711 Base-Backbone interact. energy: -0.080 local terms energy: -57.949457 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -79.498110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.498110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.498110 (E_RNA) where: Base-Base interactions energy: -25.997 where: short stacking energy: -25.997 Base-Backbone interact. energy: 0.552 local terms energy: -54.052929 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -10.777 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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -217.314312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.314312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.314312 (E_RNA) where: Base-Base interactions energy: -142.276 where: short stacking energy: -73.819 Base-Backbone interact. energy: -0.003 local terms energy: -75.034856 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -201.886444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.886444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.886444 (E_RNA) where: Base-Base interactions energy: -128.943 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.103 local terms energy: -72.840360 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -207.067685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.067685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.067685 (E_RNA) where: Base-Base interactions energy: -132.203 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.006 local terms energy: -74.859260 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -21.488 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: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -199.340398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.340398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.340398 (E_RNA) where: Base-Base interactions energy: -127.829 where: short stacking energy: -62.431 Base-Backbone interact. energy: -0.004 local terms energy: -71.506858 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -17.636 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -176.021840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.021840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.021840 (E_RNA) where: Base-Base interactions energy: -111.584 where: short stacking energy: -45.033 Base-Backbone interact. energy: 2.827 local terms energy: -67.265372 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -13.172 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -135.703529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.703529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.703529 (E_RNA) where: Base-Base interactions energy: -82.641 where: short stacking energy: -41.213 Base-Backbone interact. energy: 0.515 local terms energy: -53.577605 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -110.551624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.551624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.551624 (E_RNA) where: Base-Base interactions energy: -58.555 where: short stacking energy: -31.297 Base-Backbone interact. energy: -0.239 local terms energy: -51.757049 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -94.183251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.183251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.183251 (E_RNA) where: Base-Base interactions energy: -36.492 where: short stacking energy: -20.799 Base-Backbone interact. energy: 0.066 local terms energy: -57.757416 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -2.425 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -75.912921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.912921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.912921 (E_RNA) where: Base-Base interactions energy: -28.923 where: short stacking energy: -20.303 Base-Backbone interact. energy: -0.249 local terms energy: -46.741093 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -75.794099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.794099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.794099 (E_RNA) where: Base-Base interactions energy: -24.438 where: short stacking energy: -24.438 Base-Backbone interact. energy: -0.325 local terms energy: -51.030579 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -213.200532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.200532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.200532 (E_RNA) where: Base-Base interactions energy: -133.661 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.515 local terms energy: -79.024152 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -19.844 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: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -213.180744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.180744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.180744 (E_RNA) where: Base-Base interactions energy: -135.166 where: short stacking energy: -65.670 Base-Backbone interact. energy: -0.001 local terms energy: -78.014291 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -199.469453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.469453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.469453 (E_RNA) where: Base-Base interactions energy: -121.439 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.000 local terms energy: -78.030366 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -195.233736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.233736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.233736 (E_RNA) where: Base-Base interactions energy: -130.296 where: short stacking energy: -61.133 Base-Backbone interact. energy: -0.095 local terms energy: -64.842776 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -197.852359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.852359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.852359 (E_RNA) where: Base-Base interactions energy: -130.716 where: short stacking energy: -55.918 Base-Backbone interact. energy: -0.140 local terms energy: -66.996479 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -13.283 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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -152.776183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.776183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.776183 (E_RNA) where: Base-Base interactions energy: -91.538 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.350 local terms energy: -60.887576 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -120.205566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.205566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.205566 (E_RNA) where: Base-Base interactions energy: -61.665 where: short stacking energy: -34.066 Base-Backbone interact. energy: -1.311 local terms energy: -57.229106 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -1.683 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -84.627685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.627685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.627685 (E_RNA) where: Base-Base interactions energy: -29.871 where: short stacking energy: -28.282 Base-Backbone interact. energy: -0.131 local terms energy: -54.625683 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -94.244056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.244056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.244056 (E_RNA) where: Base-Base interactions energy: -33.478 where: short stacking energy: -30.853 Base-Backbone interact. energy: -0.186 local terms energy: -60.579737 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -5.809 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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -82.213733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.213733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.213733 (E_RNA) where: Base-Base interactions energy: -35.361 where: short stacking energy: -19.708 Base-Backbone interact. energy: -1.241 local terms energy: -45.611748 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: 3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -212.613125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.613125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.613125 (E_RNA) where: Base-Base interactions energy: -137.180 where: short stacking energy: -57.701 Base-Backbone interact. energy: -0.107 local terms energy: -75.325794 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -202.911176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.911176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.911176 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -62.341 Base-Backbone interact. energy: -0.607 local terms energy: -66.504527 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -204.301424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.301424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.301424 (E_RNA) where: Base-Base interactions energy: -130.373 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.003 local terms energy: -73.924681 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -194.470344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.470344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.470344 (E_RNA) where: Base-Base interactions energy: -120.113 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.045 local terms energy: -74.311761 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -182.732282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.732282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.732282 (E_RNA) where: Base-Base interactions energy: -108.762 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.010 local terms energy: -73.960336 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -109.108618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.108618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.108618 (E_RNA) where: Base-Base interactions energy: -60.702 where: short stacking energy: -39.239 Base-Backbone interact. energy: -0.439 local terms energy: -47.967266 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -0.441 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -92.198388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.198388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.198388 (E_RNA) where: Base-Base interactions energy: -42.972 where: short stacking energy: -27.704 Base-Backbone interact. energy: -0.115 local terms energy: -49.111430 where: bonds (distance) C4'-P energy: -5.637 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -89.726735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.726735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.726735 (E_RNA) where: Base-Base interactions energy: -33.197 where: short stacking energy: -33.197 Base-Backbone interact. energy: 1.045 local terms energy: -57.574106 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -2.025 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -87.290207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.290207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.290207 (E_RNA) where: Base-Base interactions energy: -31.876 where: short stacking energy: -30.496 Base-Backbone interact. energy: -0.020 local terms energy: -55.393611 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -6.116 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: 270 Temperature: 1.350000 Total energy: -75.357936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.357936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.357936 (E_RNA) where: Base-Base interactions energy: -35.387 where: short stacking energy: -27.218 Base-Backbone interact. energy: 0.196 local terms energy: -40.166140 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -2.397 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -210.801360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.801360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.801360 (E_RNA) where: Base-Base interactions energy: -135.022 where: short stacking energy: -63.373 Base-Backbone interact. energy: -0.007 local terms energy: -75.772386 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -19.048 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -215.627111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.627111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.627111 (E_RNA) where: Base-Base interactions energy: -147.513 where: short stacking energy: -63.815 Base-Backbone interact. energy: -0.188 local terms energy: -67.926593 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -192.012439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.012439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.012439 (E_RNA) where: Base-Base interactions energy: -130.224 where: short stacking energy: -48.226 Base-Backbone interact. energy: -0.024 local terms energy: -61.764987 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -190.591173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.591173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.591173 (E_RNA) where: Base-Base interactions energy: -125.994 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.082 local terms energy: -64.515129 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -187.986136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.986136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.986136 (E_RNA) where: Base-Base interactions energy: -120.827 where: short stacking energy: -62.085 Base-Backbone interact. energy: -0.014 local terms energy: -67.145203 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -101.894260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.894260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.894260 (E_RNA) where: Base-Base interactions energy: -48.139 where: short stacking energy: -27.479 Base-Backbone interact. energy: 0.691 local terms energy: -54.445590 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -93.035381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.035381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.035381 (E_RNA) where: Base-Base interactions energy: -35.297 where: short stacking energy: -35.297 Base-Backbone interact. energy: -0.418 local terms energy: -57.319751 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -82.761468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.761468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.761468 (E_RNA) where: Base-Base interactions energy: -26.156 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.071 local terms energy: -56.534594 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -82.546649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.546649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.546649 (E_RNA) where: Base-Base interactions energy: -35.149 where: short stacking energy: -21.498 Base-Backbone interact. energy: -1.343 local terms energy: -46.054161 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -1.046 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -86.236509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.236509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.236509 (E_RNA) where: Base-Base interactions energy: -40.276 where: short stacking energy: -24.888 Base-Backbone interact. energy: -0.158 local terms energy: -45.802975 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: 2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -221.990588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.990588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.990588 (E_RNA) where: Base-Base interactions energy: -156.157 where: short stacking energy: -64.338 Base-Backbone interact. energy: -0.102 local terms energy: -65.731643 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -14.431 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: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -214.920893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.920893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.920893 (E_RNA) where: Base-Base interactions energy: -136.150 where: short stacking energy: -73.852 Base-Backbone interact. energy: -0.003 local terms energy: -78.768261 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -198.045561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.045561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.045561 (E_RNA) where: Base-Base interactions energy: -129.469 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.010 local terms energy: -68.566890 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -20.695 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -170.399908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.399908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.399908 (E_RNA) where: Base-Base interactions energy: -107.435 where: short stacking energy: -48.959 Base-Backbone interact. energy: -0.302 local terms energy: -62.663416 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -182.317760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.317760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.317760 (E_RNA) where: Base-Base interactions energy: -109.432 where: short stacking energy: -50.508 Base-Backbone interact. energy: -0.101 local terms energy: -72.785223 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -109.115998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.115998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.115998 (E_RNA) where: Base-Base interactions energy: -44.360 where: short stacking energy: -44.360 Base-Backbone interact. energy: -0.108 local terms energy: -64.648793 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -88.183529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.183529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.183529 (E_RNA) where: Base-Base interactions energy: -40.054 where: short stacking energy: -27.585 Base-Backbone interact. energy: -0.110 local terms energy: -48.019400 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: 3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -94.567304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.567304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.567304 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -40.771 Base-Backbone interact. energy: 0.477 local terms energy: -54.222329 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -87.820236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.820236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.820236 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -20.181 Base-Backbone interact. energy: -0.425 local terms energy: -48.962828 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -1.998 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -80.991429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.991429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.991429 (E_RNA) where: Base-Base interactions energy: -43.204 where: short stacking energy: -20.302 Base-Backbone interact. energy: -0.195 local terms energy: -37.592763 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -4.467 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -219.068845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.068845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.068845 (E_RNA) where: Base-Base interactions energy: -145.911 where: short stacking energy: -61.548 Base-Backbone interact. energy: -0.007 local terms energy: -73.151083 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -210.788523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.788523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.788523 (E_RNA) where: Base-Base interactions energy: -133.255 where: short stacking energy: -64.027 Base-Backbone interact. energy: -0.085 local terms energy: -77.448467 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -207.789105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.789105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.789105 (E_RNA) where: Base-Base interactions energy: -136.660 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.102 local terms energy: -71.027126 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -168.968536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.968536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.968536 (E_RNA) where: Base-Base interactions energy: -103.997 where: short stacking energy: -46.440 Base-Backbone interact. energy: -0.939 local terms energy: -64.032745 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -15.630 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: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -164.296403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.296403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.296403 (E_RNA) where: Base-Base interactions energy: -100.764 where: short stacking energy: -48.849 Base-Backbone interact. energy: 0.646 local terms energy: -64.179146 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -104.100332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.100332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.100332 (E_RNA) where: Base-Base interactions energy: -54.368 where: short stacking energy: -30.671 Base-Backbone interact. energy: -0.593 local terms energy: -49.139252 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -1.795 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -100.007401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.007401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.007401 (E_RNA) where: Base-Base interactions energy: -40.718 where: short stacking energy: -30.848 Base-Backbone interact. energy: -0.101 local terms energy: -59.188124 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -2.581 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: 273 Temperature: 1.250000 Total energy: -86.528758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.528758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.528758 (E_RNA) where: Base-Base interactions energy: -39.140 where: short stacking energy: -22.161 Base-Backbone interact. energy: -1.445 local terms energy: -45.944143 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: 2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -75.880426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.880426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.880426 (E_RNA) where: Base-Base interactions energy: -36.278 where: short stacking energy: -26.009 Base-Backbone interact. energy: 1.871 local terms energy: -41.473697 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -81.265898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.265898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.265898 (E_RNA) where: Base-Base interactions energy: -25.756 where: short stacking energy: -21.442 Base-Backbone interact. energy: 0.142 local terms energy: -55.651810 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -1.364 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: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -228.655037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.655037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.655037 (E_RNA) where: Base-Base interactions energy: -153.213 where: short stacking energy: -68.748 Base-Backbone interact. energy: -0.673 local terms energy: -74.769167 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -200.666700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.666700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.666700 (E_RNA) where: Base-Base interactions energy: -134.972 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.031 local terms energy: -65.664386 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -208.638499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.638499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.638499 (E_RNA) where: Base-Base interactions energy: -130.003 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.001 local terms energy: -78.634288 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -19.373 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -175.560804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.560804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.560804 (E_RNA) where: Base-Base interactions energy: -115.515 where: short stacking energy: -54.350 Base-Backbone interact. energy: -0.630 local terms energy: -59.416578 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -8.283 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -14.789 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -161.617366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.617366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.617366 (E_RNA) where: Base-Base interactions energy: -100.872 where: short stacking energy: -48.771 Base-Backbone interact. energy: -0.877 local terms energy: -59.868871 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -10.302 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -102.896804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.896804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.896804 (E_RNA) where: Base-Base interactions energy: -44.416 where: short stacking energy: -30.604 Base-Backbone interact. energy: 0.226 local terms energy: -58.706322 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -90.350868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.350868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.350868 (E_RNA) where: Base-Base interactions energy: -43.815 where: short stacking energy: -33.220 Base-Backbone interact. energy: -0.541 local terms energy: -45.995513 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -81.272227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.272227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.272227 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.329 local terms energy: -45.738240 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -1.748 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: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -94.228200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.228200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.228200 (E_RNA) where: Base-Base interactions energy: -47.449 where: short stacking energy: -29.793 Base-Backbone interact. energy: 1.659 local terms energy: -48.438360 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -10.366 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -70.854140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.854140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.854140 (E_RNA) where: Base-Base interactions energy: -26.908 where: short stacking energy: -26.908 Base-Backbone interact. energy: -0.068 local terms energy: -43.878116 where: bonds (distance) C4'-P energy: -8.655 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -214.439531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.439531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.439531 (E_RNA) where: Base-Base interactions energy: -135.474 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.233 local terms energy: -78.731929 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -17.222 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -202.818935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.818935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.818935 (E_RNA) where: Base-Base interactions energy: -135.780 where: short stacking energy: -58.279 Base-Backbone interact. energy: -1.423 local terms energy: -65.615863 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -194.421758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.421758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.421758 (E_RNA) where: Base-Base interactions energy: -127.832 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.003 local terms energy: -66.586687 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -15.710 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -149.370006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.370006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.370006 (E_RNA) where: Base-Base interactions energy: -85.594 where: short stacking energy: -51.964 Base-Backbone interact. energy: -0.290 local terms energy: -63.486235 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -11.229 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: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -171.001503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.001503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.001503 (E_RNA) where: Base-Base interactions energy: -111.828 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.066 local terms energy: -59.107904 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -103.983396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.983396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.983396 (E_RNA) where: Base-Base interactions energy: -46.228 where: short stacking energy: -35.818 Base-Backbone interact. energy: -0.161 local terms energy: -57.594512 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -3.296 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -86.374713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.374713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.374713 (E_RNA) where: Base-Base interactions energy: -32.598 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.157 local terms energy: -53.619875 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -2.519 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -92.683560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.683560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.683560 (E_RNA) where: Base-Base interactions energy: -38.213 where: short stacking energy: -30.740 Base-Backbone interact. energy: -0.072 local terms energy: -54.398717 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -6.655 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: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -83.022016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.022016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.022016 (E_RNA) where: Base-Base interactions energy: -25.891 where: short stacking energy: -25.891 Base-Backbone interact. energy: -0.256 local terms energy: -56.875332 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -76.272248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.272248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.272248 (E_RNA) where: Base-Base interactions energy: -28.167 where: short stacking energy: -23.285 Base-Backbone interact. energy: 0.654 local terms energy: -48.759245 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: 2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -211.781994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.781994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.781994 (E_RNA) where: Base-Base interactions energy: -138.370 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.090 local terms energy: -73.321978 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -19.996 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -208.007098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.007098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.007098 (E_RNA) where: Base-Base interactions energy: -139.444 where: short stacking energy: -64.121 Base-Backbone interact. energy: 0.239 local terms energy: -68.802137 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -134.987055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.987055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.987055 (E_RNA) where: Base-Base interactions energy: -75.255 where: short stacking energy: -35.240 Base-Backbone interact. energy: -0.449 local terms energy: -59.283098 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -170.278795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.278795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.278795 (E_RNA) where: Base-Base interactions energy: -107.526 where: short stacking energy: -49.680 Base-Backbone interact. energy: -0.382 local terms energy: -62.371364 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -174.191492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.191492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.191492 (E_RNA) where: Base-Base interactions energy: -113.552 where: short stacking energy: -43.653 Base-Backbone interact. energy: 0.116 local terms energy: -60.755295 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -92.999736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.999736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.999736 (E_RNA) where: Base-Base interactions energy: -37.913 where: short stacking energy: -33.899 Base-Backbone interact. energy: -0.130 local terms energy: -54.956561 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -90.028456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.028456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.028456 (E_RNA) where: Base-Base interactions energy: -43.454 where: short stacking energy: -41.651 Base-Backbone interact. energy: -0.596 local terms energy: -45.978487 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -8.250 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -5.974 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -92.804495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.804495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.804495 (E_RNA) where: Base-Base interactions energy: -32.165 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.211 local terms energy: -60.428532 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -92.265224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.265224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.265224 (E_RNA) where: Base-Base interactions energy: -41.667 where: short stacking energy: -30.939 Base-Backbone interact. energy: -0.075 local terms energy: -50.523890 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -5.024 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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -82.684470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.684470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.684470 (E_RNA) where: Base-Base interactions energy: -39.410 where: short stacking energy: -34.180 Base-Backbone interact. energy: -0.112 local terms energy: -43.162363 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -8.639 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: 1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -214.239716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.239716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.239716 (E_RNA) where: Base-Base interactions energy: -144.786 where: short stacking energy: -62.819 Base-Backbone interact. energy: -0.003 local terms energy: -69.450401 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -208.943835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.943835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.943835 (E_RNA) where: Base-Base interactions energy: -130.929 where: short stacking energy: -60.576 Base-Backbone interact. energy: -0.316 local terms energy: -77.698729 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -20.422 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: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -169.462847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.462847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.462847 (E_RNA) where: Base-Base interactions energy: -107.221 where: short stacking energy: -54.138 Base-Backbone interact. energy: 0.707 local terms energy: -62.948982 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -183.819556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.819556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.819556 (E_RNA) where: Base-Base interactions energy: -114.395 where: short stacking energy: -58.972 Base-Backbone interact. energy: -0.072 local terms energy: -69.352844 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -179.584082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.584082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.584082 (E_RNA) where: Base-Base interactions energy: -118.360 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.688 local terms energy: -60.536449 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -14.506 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -111.590485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.590485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.590485 (E_RNA) where: Base-Base interactions energy: -57.256 where: short stacking energy: -36.037 Base-Backbone interact. energy: -0.258 local terms energy: -54.076318 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -4.078 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -96.596758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.596758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.596758 (E_RNA) where: Base-Base interactions energy: -38.171 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.742 local terms energy: -57.683534 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -80.944977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.944977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.944977 (E_RNA) where: Base-Base interactions energy: -34.839 where: short stacking energy: -26.862 Base-Backbone interact. energy: -0.300 local terms energy: -45.805465 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -89.617039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.617039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.617039 (E_RNA) where: Base-Base interactions energy: -39.732 where: short stacking energy: -33.100 Base-Backbone interact. energy: -0.433 local terms energy: -49.452646 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -78.537611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.537611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.537611 (E_RNA) where: Base-Base interactions energy: -32.997 where: short stacking energy: -32.997 Base-Backbone interact. energy: 0.581 local terms energy: -46.121557 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -9.820 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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -213.184576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.184576 (E_RNA) where: Base-Base interactions energy: -142.025 where: short stacking energy: -60.893 Base-Backbone interact. energy: 0.020 local terms energy: -71.179662 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -211.958281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.958281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.958281 (E_RNA) where: Base-Base interactions energy: -145.347 where: short stacking energy: -69.005 Base-Backbone interact. energy: 0.422 local terms energy: -67.033597 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -20.223 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -177.447250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.447250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.447250 (E_RNA) where: Base-Base interactions energy: -118.747 where: short stacking energy: -55.991 Base-Backbone interact. energy: -0.109 local terms energy: -58.590612 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -10.080 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: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -176.389751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.389751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.389751 (E_RNA) where: Base-Base interactions energy: -115.774 where: short stacking energy: -56.172 Base-Backbone interact. energy: -0.338 local terms energy: -60.277385 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -112.282096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.282096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.282096 (E_RNA) where: Base-Base interactions energy: -54.324 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.003 local terms energy: -57.955000 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -164.315108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.315108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.315108 (E_RNA) where: Base-Base interactions energy: -104.725 where: short stacking energy: -48.858 Base-Backbone interact. energy: 0.054 local terms energy: -59.644153 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -107.087915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.087915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.087915 (E_RNA) where: Base-Base interactions energy: -64.231 where: short stacking energy: -34.967 Base-Backbone interact. energy: -0.591 local terms energy: -42.266193 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.781 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -86.604741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.604741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.604741 (E_RNA) where: Base-Base interactions energy: -35.712 where: short stacking energy: -27.386 Base-Backbone interact. energy: -0.241 local terms energy: -50.651733 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -105.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.871919 (E_RNA) where: Base-Base interactions energy: -51.435 where: short stacking energy: -48.183 Base-Backbone interact. energy: 1.274 local terms energy: -55.710801 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -15.137 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -87.071521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.071521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.071521 (E_RNA) where: Base-Base interactions energy: -42.500 where: short stacking energy: -17.524 Base-Backbone interact. energy: -0.038 local terms energy: -44.533579 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: 2.480 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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -205.309632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.309632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.309632 (E_RNA) where: Base-Base interactions energy: -130.416 where: short stacking energy: -62.410 Base-Backbone interact. energy: -0.082 local terms energy: -74.811586 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -203.432506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.432506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.432506 (E_RNA) where: Base-Base interactions energy: -128.164 where: short stacking energy: -58.299 Base-Backbone interact. energy: -0.307 local terms energy: -74.961409 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -21.386 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: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -196.122517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.122517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.122517 (E_RNA) where: Base-Base interactions energy: -129.914 where: short stacking energy: -60.696 Base-Backbone interact. energy: -0.148 local terms energy: -66.060529 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -185.864841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.864841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.864841 (E_RNA) where: Base-Base interactions energy: -119.610 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.392 local terms energy: -65.863616 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -128.417847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.417847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.417847 (E_RNA) where: Base-Base interactions energy: -75.308 where: short stacking energy: -46.484 Base-Backbone interact. energy: -0.003 local terms energy: -53.106625 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -9.688 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -12.440 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -162.799174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.799174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.799174 (E_RNA) where: Base-Base interactions energy: -97.010 where: short stacking energy: -44.559 Base-Backbone interact. energy: -0.082 local terms energy: -65.707835 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -107.529699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.529699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.529699 (E_RNA) where: Base-Base interactions energy: -56.853 where: short stacking energy: -36.471 Base-Backbone interact. energy: -1.383 local terms energy: -49.293367 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -9.283 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -108.132082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.132082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.132082 (E_RNA) where: Base-Base interactions energy: -53.888 where: short stacking energy: -29.028 Base-Backbone interact. energy: -0.043 local terms energy: -54.201326 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -78.103045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.103045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.103045 (E_RNA) where: Base-Base interactions energy: -34.128 where: short stacking energy: -15.603 Base-Backbone interact. energy: -0.309 local terms energy: -43.666338 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: 4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -69.717723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.717723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.717723 (E_RNA) where: Base-Base interactions energy: -19.475 where: short stacking energy: -14.460 Base-Backbone interact. energy: -0.216 local terms energy: -50.026314 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: 0.602 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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -208.780492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.780492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.780492 (E_RNA) where: Base-Base interactions energy: -128.673 where: short stacking energy: -60.589 Base-Backbone interact. energy: -0.016 local terms energy: -80.091567 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -203.777095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.777095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.777095 (E_RNA) where: Base-Base interactions energy: -125.551 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.400 local terms energy: -77.825855 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -17.626 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: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -200.978715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.978715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.978715 (E_RNA) where: Base-Base interactions energy: -126.472 where: short stacking energy: -58.996 Base-Backbone interact. energy: -0.057 local terms energy: -74.449445 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -180.949945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.949945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.949945 (E_RNA) where: Base-Base interactions energy: -110.433 where: short stacking energy: -58.652 Base-Backbone interact. energy: -1.794 local terms energy: -68.722575 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -16.358 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -165.514160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.514160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.514160 (E_RNA) where: Base-Base interactions energy: -106.661 where: short stacking energy: -45.277 Base-Backbone interact. energy: 0.064 local terms energy: -58.917437 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -135.898807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.898807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.898807 (E_RNA) where: Base-Base interactions energy: -75.106 where: short stacking energy: -43.512 Base-Backbone interact. energy: -0.097 local terms energy: -60.696029 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -97.390831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.390831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.390831 (E_RNA) where: Base-Base interactions energy: -42.502 where: short stacking energy: -27.683 Base-Backbone interact. energy: -0.306 local terms energy: -54.582803 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -91.128385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.128385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.128385 (E_RNA) where: Base-Base interactions energy: -37.501 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.104 local terms energy: -53.523721 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -84.467531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.467531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.467531 (E_RNA) where: Base-Base interactions energy: -33.776 where: short stacking energy: -33.776 Base-Backbone interact. energy: -0.113 local terms energy: -50.579076 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -5.146 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -96.883019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.883019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.883019 (E_RNA) where: Base-Base interactions energy: -37.964 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.159 local terms energy: -58.759561 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -209.314267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.314267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.314267 (E_RNA) where: Base-Base interactions energy: -140.665 where: short stacking energy: -61.215 Base-Backbone interact. energy: -0.223 local terms energy: -68.426836 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -207.070099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.070099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.070099 (E_RNA) where: Base-Base interactions energy: -133.889 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.040 local terms energy: -73.141443 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -206.778390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.778390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.778390 (E_RNA) where: Base-Base interactions energy: -133.092 where: short stacking energy: -63.389 Base-Backbone interact. energy: -0.019 local terms energy: -73.667653 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -173.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.989968 (E_RNA) where: Base-Base interactions energy: -114.426 where: short stacking energy: -58.503 Base-Backbone interact. energy: -0.030 local terms energy: -59.533865 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -13.479 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -159.393838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.393838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.393838 (E_RNA) where: Base-Base interactions energy: -102.058 where: short stacking energy: -41.306 Base-Backbone interact. energy: -1.657 local terms energy: -55.679352 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -7.741 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -130.685900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.685900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.685900 (E_RNA) where: Base-Base interactions energy: -77.290 where: short stacking energy: -46.125 Base-Backbone interact. energy: 0.158 local terms energy: -53.553377 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -92.834697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.834697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.834697 (E_RNA) where: Base-Base interactions energy: -44.188 where: short stacking energy: -30.470 Base-Backbone interact. energy: -0.914 local terms energy: -47.732787 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -7.640 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -84.385242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.385242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.385242 (E_RNA) where: Base-Base interactions energy: -26.735 where: short stacking energy: -21.550 Base-Backbone interact. energy: -0.203 local terms energy: -57.447199 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -6.897 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -82.711529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.711529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.711529 (E_RNA) where: Base-Base interactions energy: -33.945 where: short stacking energy: -24.930 Base-Backbone interact. energy: 0.315 local terms energy: -49.081591 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -3.417 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -82.652578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.652578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.652578 (E_RNA) where: Base-Base interactions energy: -29.946 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.261 local terms energy: -52.445467 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -0.747 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -200.607759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.607759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.607759 (E_RNA) where: Base-Base interactions energy: -126.909 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.003 local terms energy: -73.696541 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -205.116870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.116870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.116870 (E_RNA) where: Base-Base interactions energy: -129.835 where: short stacking energy: -60.648 Base-Backbone interact. energy: -0.107 local terms energy: -75.174863 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -16.587 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -189.492363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.492363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.492363 (E_RNA) where: Base-Base interactions energy: -121.362 where: short stacking energy: -63.035 Base-Backbone interact. energy: -0.022 local terms energy: -68.107949 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -198.267616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.267616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.267616 (E_RNA) where: Base-Base interactions energy: -130.820 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.002 local terms energy: -67.445555 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -174.660479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.660479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.660479 (E_RNA) where: Base-Base interactions energy: -112.623 where: short stacking energy: -55.562 Base-Backbone interact. energy: -0.060 local terms energy: -61.977299 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -127.298182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.298182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.298182 (E_RNA) where: Base-Base interactions energy: -64.850 where: short stacking energy: -29.195 Base-Backbone interact. energy: -1.806 local terms energy: -60.642585 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -118.062180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.062180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.062180 (E_RNA) where: Base-Base interactions energy: -57.409 where: short stacking energy: -42.262 Base-Backbone interact. energy: -0.015 local terms energy: -60.638359 where: bonds (distance) C4'-P energy: -8.174 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -95.923926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.923926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.923926 (E_RNA) where: Base-Base interactions energy: -35.814 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.006 local terms energy: -60.104038 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -74.338362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.338362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.338362 (E_RNA) where: Base-Base interactions energy: -23.811 where: short stacking energy: -23.811 Base-Backbone interact. energy: -0.154 local terms energy: -50.373899 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -75.407599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.407599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.407599 (E_RNA) where: Base-Base interactions energy: -36.966 where: short stacking energy: -14.459 Base-Backbone interact. energy: -0.427 local terms energy: -38.014321 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -0.404 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -204.843190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.843190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.843190 (E_RNA) where: Base-Base interactions energy: -131.661 where: short stacking energy: -54.806 Base-Backbone interact. energy: -0.241 local terms energy: -72.940848 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -15.543 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: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -197.631226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.631226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.631226 (E_RNA) where: Base-Base interactions energy: -131.081 where: short stacking energy: -53.016 Base-Backbone interact. energy: -0.181 local terms energy: -66.369390 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -13.487 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: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -196.230318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.230318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.230318 (E_RNA) where: Base-Base interactions energy: -121.816 where: short stacking energy: -52.983 Base-Backbone interact. energy: -0.002 local terms energy: -74.412659 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -181.114488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.114488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.114488 (E_RNA) where: Base-Base interactions energy: -111.428 where: short stacking energy: -50.136 Base-Backbone interact. energy: -1.453 local terms energy: -68.234412 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -180.770016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.770016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.770016 (E_RNA) where: Base-Base interactions energy: -115.590 where: short stacking energy: -52.709 Base-Backbone interact. energy: -1.016 local terms energy: -64.163772 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -145.186374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.186374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.186374 (E_RNA) where: Base-Base interactions energy: -86.368 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.708 local terms energy: -58.110738 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -12.939 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -92.702238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.702238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.702238 (E_RNA) where: Base-Base interactions energy: -36.671 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.194 local terms energy: -55.837730 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -90.501870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.501870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.501870 (E_RNA) where: Base-Base interactions energy: -33.273 where: short stacking energy: -27.510 Base-Backbone interact. energy: -0.107 local terms energy: -57.122656 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -82.856831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.856831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.856831 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -20.377 Base-Backbone interact. energy: -0.337 local terms energy: -37.245537 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -10.559 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -0.251 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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -77.552469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.552469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.552469 (E_RNA) where: Base-Base interactions energy: -27.836 where: short stacking energy: -23.684 Base-Backbone interact. energy: -0.183 local terms energy: -49.533689 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -9.436 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -1.875 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: 284 Temperature: 0.900000 Total energy: -212.546106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.546106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.546106 (E_RNA) where: Base-Base interactions energy: -141.175 where: short stacking energy: -65.105 Base-Backbone interact. energy: -0.047 local terms energy: -71.323929 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -17.782 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -203.167157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.167157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.167157 (E_RNA) where: Base-Base interactions energy: -137.438 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.115 local terms energy: -65.614316 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -201.319952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.319952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.319952 (E_RNA) where: Base-Base interactions energy: -135.552 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.127 local terms energy: -65.640833 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -9.660 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -172.751518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.751518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.751518 (E_RNA) where: Base-Base interactions energy: -112.806 where: short stacking energy: -49.191 Base-Backbone interact. energy: -0.134 local terms energy: -59.812097 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -182.420564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.420564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.420564 (E_RNA) where: Base-Base interactions energy: -113.894 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.220 local terms energy: -68.306250 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -128.572007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.572007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.572007 (E_RNA) where: Base-Base interactions energy: -77.144 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.213 local terms energy: -51.214510 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -86.071676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.071676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.071676 (E_RNA) where: Base-Base interactions energy: -37.057 where: short stacking energy: -37.057 Base-Backbone interact. energy: -0.008 local terms energy: -49.006525 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -88.974872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.974872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.974872 (E_RNA) where: Base-Base interactions energy: -35.836 where: short stacking energy: -35.836 Base-Backbone interact. energy: -0.011 local terms energy: -53.127476 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -72.574762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.574762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.574762 (E_RNA) where: Base-Base interactions energy: -24.157 where: short stacking energy: -20.348 Base-Backbone interact. energy: -0.163 local terms energy: -48.254809 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -2.967 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: 284 Temperature: 1.350000 Total energy: -75.731739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.731739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.731739 (E_RNA) where: Base-Base interactions energy: -27.580 where: short stacking energy: -16.647 Base-Backbone interact. energy: -0.911 local terms energy: -47.240733 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -9.641 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: 1.696 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -206.344819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.344819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.344819 (E_RNA) where: Base-Base interactions energy: -129.858 where: short stacking energy: -61.258 Base-Backbone interact. energy: -0.009 local terms energy: -76.478010 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -210.590926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.590926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.590926 (E_RNA) where: Base-Base interactions energy: -135.553 where: short stacking energy: -58.571 Base-Backbone interact. energy: -0.995 local terms energy: -74.042380 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -196.456045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.456045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.456045 (E_RNA) where: Base-Base interactions energy: -122.697 where: short stacking energy: -61.133 Base-Backbone interact. energy: -0.012 local terms energy: -73.746945 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -192.763298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.763298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.763298 (E_RNA) where: Base-Base interactions energy: -119.399 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.514 local terms energy: -72.850522 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -16.036 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: 285 Temperature: 1.100000 Total energy: -177.669175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.669175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.669175 (E_RNA) where: Base-Base interactions energy: -111.869 where: short stacking energy: -54.837 Base-Backbone interact. energy: -0.162 local terms energy: -65.638714 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -141.745001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.745001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.745001 (E_RNA) where: Base-Base interactions energy: -79.994 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.003 local terms energy: -61.747470 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -15.833 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -83.846957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.846957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.846957 (E_RNA) where: Base-Base interactions energy: -29.444 where: short stacking energy: -26.804 Base-Backbone interact. energy: -0.040 local terms energy: -54.362272 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -87.946983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.946983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.946983 (E_RNA) where: Base-Base interactions energy: -31.964 where: short stacking energy: -30.796 Base-Backbone interact. energy: -0.101 local terms energy: -55.882139 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -82.098484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.098484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.098484 (E_RNA) where: Base-Base interactions energy: -31.897 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.182 local terms energy: -50.019287 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -9.541 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -77.593010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.593010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.593010 (E_RNA) where: Base-Base interactions energy: -32.839 where: short stacking energy: -33.139 Base-Backbone interact. energy: -0.228 local terms energy: -44.525787 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -5.213 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -218.330683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.330683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.330683 (E_RNA) where: Base-Base interactions energy: -142.376 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.000 local terms energy: -75.954628 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -200.193956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.193956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.193956 (E_RNA) where: Base-Base interactions energy: -127.862 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.059 local terms energy: -72.273252 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -210.427404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.427404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.427404 (E_RNA) where: Base-Base interactions energy: -135.193 where: short stacking energy: -69.788 Base-Backbone interact. energy: -0.047 local terms energy: -75.187653 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -213.949604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.949604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.949604 (E_RNA) where: Base-Base interactions energy: -144.166 where: short stacking energy: -65.635 Base-Backbone interact. energy: -0.196 local terms energy: -69.587771 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -7.929 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -188.060432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.060432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.060432 (E_RNA) where: Base-Base interactions energy: -120.458 where: short stacking energy: -49.454 Base-Backbone interact. energy: 0.987 local terms energy: -68.589624 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -145.331099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.331099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.331099 (E_RNA) where: Base-Base interactions energy: -83.145 where: short stacking energy: -50.727 Base-Backbone interact. energy: 0.159 local terms energy: -62.344938 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -13.525 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -134.653468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.653468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.653468 (E_RNA) where: Base-Base interactions energy: -77.085 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.393 local terms energy: -57.176085 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -4.044 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: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -89.848958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.848958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.848958 (E_RNA) where: Base-Base interactions energy: -38.809 where: short stacking energy: -27.087 Base-Backbone interact. energy: 0.558 local terms energy: -51.597863 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -75.179250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.179250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.179250 (E_RNA) where: Base-Base interactions energy: -27.112 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.306 local terms energy: -47.762003 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -77.681274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.681274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.681274 (E_RNA) where: Base-Base interactions energy: -37.764 where: short stacking energy: -20.788 Base-Backbone interact. energy: -0.008 local terms energy: -39.909211 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -3.462 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -221.416668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.416668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.416668 (E_RNA) where: Base-Base interactions energy: -145.961 where: short stacking energy: -68.055 Base-Backbone interact. energy: -0.060 local terms energy: -75.395476 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -207.331488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.331488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.331488 (E_RNA) where: Base-Base interactions energy: -138.339 where: short stacking energy: -69.524 Base-Backbone interact. energy: -0.013 local terms energy: -68.979488 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -207.251123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.251123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.251123 (E_RNA) where: Base-Base interactions energy: -132.770 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.006 local terms energy: -74.475703 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -194.871001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.871001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.871001 (E_RNA) where: Base-Base interactions energy: -125.136 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.033 local terms energy: -69.702874 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -182.777118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.777118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.777118 (E_RNA) where: Base-Base interactions energy: -112.812 where: short stacking energy: -54.041 Base-Backbone interact. energy: -0.112 local terms energy: -69.853192 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -15.957 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -130.679331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.679331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.679331 (E_RNA) where: Base-Base interactions energy: -78.085 where: short stacking energy: -42.716 Base-Backbone interact. energy: 0.626 local terms energy: -53.220886 where: bonds (distance) C4'-P energy: -9.745 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -96.452882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.452882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.452882 (E_RNA) where: Base-Base interactions energy: -45.577 where: short stacking energy: -33.676 Base-Backbone interact. energy: -0.611 local terms energy: -50.264901 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -83.482636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.482636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.482636 (E_RNA) where: Base-Base interactions energy: -29.490 where: short stacking energy: -22.215 Base-Backbone interact. energy: -0.357 local terms energy: -53.635651 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -91.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.376076 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -39.952 Base-Backbone interact. energy: -0.587 local terms energy: -43.824203 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -1.827 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -74.190778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.190778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.190778 (E_RNA) where: Base-Base interactions energy: -26.602 where: short stacking energy: -26.212 Base-Backbone interact. energy: -0.272 local terms energy: -47.317032 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -222.154657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.154657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.154657 (E_RNA) where: Base-Base interactions energy: -150.059 where: short stacking energy: -68.516 Base-Backbone interact. energy: -0.142 local terms energy: -71.953363 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -203.356624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.356624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.356624 (E_RNA) where: Base-Base interactions energy: -123.205 where: short stacking energy: -56.544 Base-Backbone interact. energy: -0.004 local terms energy: -80.147982 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -18.723 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -204.805201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.805201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.805201 (E_RNA) where: Base-Base interactions energy: -128.812 where: short stacking energy: -57.371 Base-Backbone interact. energy: -0.985 local terms energy: -75.007927 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -19.048 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: 288 Temperature: 1.050000 Total energy: -196.051069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.051069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.051069 (E_RNA) where: Base-Base interactions energy: -130.353 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.010 local terms energy: -65.687744 where: bonds (distance) C4'-P energy: -7.018 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -18.896 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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -169.684947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.684947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.684947 (E_RNA) where: Base-Base interactions energy: -102.620 where: short stacking energy: -49.496 Base-Backbone interact. energy: -0.158 local terms energy: -66.906580 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -10.605 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: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -98.126337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.126337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.126337 (E_RNA) where: Base-Base interactions energy: -37.639 where: short stacking energy: -32.011 Base-Backbone interact. energy: -0.235 local terms energy: -60.252505 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -90.475420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.475420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.475420 (E_RNA) where: Base-Base interactions energy: -33.643 where: short stacking energy: -28.042 Base-Backbone interact. energy: -0.044 local terms energy: -56.788207 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -80.887829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.887829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.887829 (E_RNA) where: Base-Base interactions energy: -38.709 where: short stacking energy: -37.111 Base-Backbone interact. energy: -0.296 local terms energy: -41.882838 where: bonds (distance) C4'-P energy: -7.176 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -86.273874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.273874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.273874 (E_RNA) where: Base-Base interactions energy: -36.497 where: short stacking energy: -30.963 Base-Backbone interact. energy: -0.125 local terms energy: -49.651863 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -74.373568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.373568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.373568 (E_RNA) where: Base-Base interactions energy: -23.022 where: short stacking energy: -17.180 Base-Backbone interact. energy: -0.098 local terms energy: -51.254137 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -229.159754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.159754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.159754 (E_RNA) where: Base-Base interactions energy: -155.791 where: short stacking energy: -66.658 Base-Backbone interact. energy: -0.103 local terms energy: -73.266229 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -211.705250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.705250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.705250 (E_RNA) where: Base-Base interactions energy: -131.914 where: short stacking energy: -67.969 Base-Backbone interact. energy: -0.016 local terms energy: -79.774942 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -20.569 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -204.365114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.365114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.365114 (E_RNA) where: Base-Base interactions energy: -131.928 where: short stacking energy: -62.970 Base-Backbone interact. energy: -0.416 local terms energy: -72.021465 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -15.867 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -196.574949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.574949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.574949 (E_RNA) where: Base-Base interactions energy: -125.405 where: short stacking energy: -60.936 Base-Backbone interact. energy: -0.068 local terms energy: -71.101976 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -195.753667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.753667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.753667 (E_RNA) where: Base-Base interactions energy: -131.006 where: short stacking energy: -49.638 Base-Backbone interact. energy: -0.566 local terms energy: -64.181404 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -94.506979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.506979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.506979 (E_RNA) where: Base-Base interactions energy: -32.423 where: short stacking energy: -32.423 Base-Backbone interact. energy: 0.023 local terms energy: -62.106821 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -93.590181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.590181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.590181 (E_RNA) where: Base-Base interactions energy: -46.822 where: short stacking energy: -16.050 Base-Backbone interact. energy: 0.155 local terms energy: -46.923215 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: 3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -83.265463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.265463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.265463 (E_RNA) where: Base-Base interactions energy: -31.238 where: short stacking energy: -31.238 Base-Backbone interact. energy: 0.517 local terms energy: -52.544562 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -7.757 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -76.599097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.599097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.599097 (E_RNA) where: Base-Base interactions energy: -25.554 where: short stacking energy: -23.317 Base-Backbone interact. energy: 0.069 local terms energy: -51.114670 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -86.345588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.345588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.345588 (E_RNA) where: Base-Base interactions energy: -34.991 where: short stacking energy: -34.455 Base-Backbone interact. energy: -0.577 local terms energy: -50.777626 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -225.417820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.417820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.417820 (E_RNA) where: Base-Base interactions energy: -149.553 where: short stacking energy: -67.719 Base-Backbone interact. energy: -0.276 local terms energy: -75.588343 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -197.206821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.206821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.206821 (E_RNA) where: Base-Base interactions energy: -122.284 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.001 local terms energy: -74.921887 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -16.794 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -213.135332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.135332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.135332 (E_RNA) where: Base-Base interactions energy: -141.059 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.025 local terms energy: -72.051409 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -193.971346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.971346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.971346 (E_RNA) where: Base-Base interactions energy: -123.600 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.445 local terms energy: -69.927164 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -191.351415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.351415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.351415 (E_RNA) where: Base-Base interactions energy: -124.349 where: short stacking energy: -62.992 Base-Backbone interact. energy: 0.056 local terms energy: -67.058579 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -92.258835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.258835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.258835 (E_RNA) where: Base-Base interactions energy: -38.960 where: short stacking energy: -38.960 Base-Backbone interact. energy: -0.019 local terms energy: -53.280544 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -7.150 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: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -87.964951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.964951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.964951 (E_RNA) where: Base-Base interactions energy: -36.068 where: short stacking energy: -31.750 Base-Backbone interact. energy: -0.050 local terms energy: -51.847362 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -4.577 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -79.539897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.539897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.539897 (E_RNA) where: Base-Base interactions energy: -26.456 where: short stacking energy: -25.753 Base-Backbone interact. energy: 0.629 local terms energy: -53.713202 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -96.380670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.380670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.380670 (E_RNA) where: Base-Base interactions energy: -40.389 where: short stacking energy: -40.389 Base-Backbone interact. energy: -0.009 local terms energy: -55.982745 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -9.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -80.562185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.562185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.562185 (E_RNA) where: Base-Base interactions energy: -29.683 where: short stacking energy: -29.683 Base-Backbone interact. energy: -0.037 local terms energy: -50.842007 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -224.250165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.250165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.250165 (E_RNA) where: Base-Base interactions energy: -150.074 where: short stacking energy: -68.418 Base-Backbone interact. energy: -0.037 local terms energy: -74.138587 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -210.194319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.194319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.194319 (E_RNA) where: Base-Base interactions energy: -132.550 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.082 local terms energy: -77.562624 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -195.748527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.748527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.748527 (E_RNA) where: Base-Base interactions energy: -124.413 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.083 local terms energy: -71.251924 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -16.724 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -192.730352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.730352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.730352 (E_RNA) where: Base-Base interactions energy: -126.062 where: short stacking energy: -55.634 Base-Backbone interact. energy: -0.096 local terms energy: -66.572762 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -142.817418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.817418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.817418 (E_RNA) where: Base-Base interactions energy: -91.415 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.373 local terms energy: -51.029200 where: bonds (distance) C4'-P energy: -4.119 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -98.028948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.028948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.028948 (E_RNA) where: Base-Base interactions energy: -41.762 where: short stacking energy: -41.762 Base-Backbone interact. energy: -0.115 local terms energy: -56.151721 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -80.688986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.688986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.688986 (E_RNA) where: Base-Base interactions energy: -29.981 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.101 local terms energy: -50.607218 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -6.182 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -83.797199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.797199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.797199 (E_RNA) where: Base-Base interactions energy: -34.219 where: short stacking energy: -30.973 Base-Backbone interact. energy: -1.698 local terms energy: -47.880329 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -81.202485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.202485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.202485 (E_RNA) where: Base-Base interactions energy: -31.370 where: short stacking energy: -28.015 Base-Backbone interact. energy: 0.712 local terms energy: -50.544781 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -86.361736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.361736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.361736 (E_RNA) where: Base-Base interactions energy: -29.854 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.011 local terms energy: -56.497202 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -10.246 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: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -218.877416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.877416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.877416 (E_RNA) where: Base-Base interactions energy: -140.936 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.318 local terms energy: -77.623498 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -218.172190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.172190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.172190 (E_RNA) where: Base-Base interactions energy: -139.496 where: short stacking energy: -61.972 Base-Backbone interact. energy: -0.011 local terms energy: -78.665499 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -199.040276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.040276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.040276 (E_RNA) where: Base-Base interactions energy: -132.242 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.053 local terms energy: -66.745654 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -18.867 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -185.169862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.169862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.169862 (E_RNA) where: Base-Base interactions energy: -114.168 where: short stacking energy: -64.022 Base-Backbone interact. energy: -0.001 local terms energy: -71.000894 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -15.724 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -146.559581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.559581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.559581 (E_RNA) where: Base-Base interactions energy: -85.650 where: short stacking energy: -41.685 Base-Backbone interact. energy: -0.532 local terms energy: -60.378287 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -9.337 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -86.682533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.682533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.682533 (E_RNA) where: Base-Base interactions energy: -31.319 where: short stacking energy: -27.479 Base-Backbone interact. energy: -0.291 local terms energy: -55.071760 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -90.359035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.359035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.359035 (E_RNA) where: Base-Base interactions energy: -42.589 where: short stacking energy: -24.523 Base-Backbone interact. energy: -0.228 local terms energy: -47.541933 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -9.888 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -81.909687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.909687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.909687 (E_RNA) where: Base-Base interactions energy: -30.350 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.109 local terms energy: -51.450940 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -80.940089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.940089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.940089 (E_RNA) where: Base-Base interactions energy: -28.113 where: short stacking energy: -28.072 Base-Backbone interact. energy: -0.093 local terms energy: -52.734218 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -2.874 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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -76.089871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.089871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.089871 (E_RNA) where: Base-Base interactions energy: -24.399 where: short stacking energy: -16.783 Base-Backbone interact. energy: -0.048 local terms energy: -51.642832 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -213.724816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.724816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.724816 (E_RNA) where: Base-Base interactions energy: -137.769 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.047 local terms energy: -75.908747 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -221.148714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.148714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.148714 (E_RNA) where: Base-Base interactions energy: -148.926 where: short stacking energy: -68.169 Base-Backbone interact. energy: -0.147 local terms energy: -72.074971 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -208.871427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.871427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.871427 (E_RNA) where: Base-Base interactions energy: -138.326 where: short stacking energy: -57.790 Base-Backbone interact. energy: 0.588 local terms energy: -71.133052 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -15.532 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -185.406858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.406858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.406858 (E_RNA) where: Base-Base interactions energy: -112.599 where: short stacking energy: -52.060 Base-Backbone interact. energy: -0.145 local terms energy: -72.663300 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -142.911139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.911139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.911139 (E_RNA) where: Base-Base interactions energy: -83.520 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.244 local terms energy: -59.146865 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: -11.546 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -84.749253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.749253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.749253 (E_RNA) where: Base-Base interactions energy: -33.263 where: short stacking energy: -21.400 Base-Backbone interact. energy: -0.111 local terms energy: -51.375089 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: 0.897 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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -88.178511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.178511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.178511 (E_RNA) where: Base-Base interactions energy: -33.297 where: short stacking energy: -33.297 Base-Backbone interact. energy: -0.113 local terms energy: -54.768893 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -81.021178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.021178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.021178 (E_RNA) where: Base-Base interactions energy: -36.188 where: short stacking energy: -30.725 Base-Backbone interact. energy: -0.214 local terms energy: -44.619188 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -83.401991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.401991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.401991 (E_RNA) where: Base-Base interactions energy: -34.000 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.106 local terms energy: -49.296321 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -84.420511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.420511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.420511 (E_RNA) where: Base-Base interactions energy: -40.105 where: short stacking energy: -29.330 Base-Backbone interact. energy: -0.020 local terms energy: -44.295704 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -5.974 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -217.955055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.955055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.955055 (E_RNA) where: Base-Base interactions energy: -150.537 where: short stacking energy: -66.578 Base-Backbone interact. energy: -0.005 local terms energy: -67.413616 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -205.640330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.640330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.640330 (E_RNA) where: Base-Base interactions energy: -145.903 where: short stacking energy: -62.943 Base-Backbone interact. energy: -0.164 local terms energy: -59.573034 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -0.297 tors. eta vs tors. theta energy: -15.553 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -183.401378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.401378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.401378 (E_RNA) where: Base-Base interactions energy: -114.311 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.096 local terms energy: -68.993790 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -186.131478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.131478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.131478 (E_RNA) where: Base-Base interactions energy: -125.299 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.160 local terms energy: -60.673084 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -149.863516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.863516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.863516 (E_RNA) where: Base-Base interactions energy: -85.542 where: short stacking energy: -56.785 Base-Backbone interact. energy: -1.092 local terms energy: -63.229000 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -10.265 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -12.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -86.322208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.322208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.322208 (E_RNA) where: Base-Base interactions energy: -28.026 where: short stacking energy: -25.568 Base-Backbone interact. energy: -0.014 local terms energy: -58.282484 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -104.135066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.135066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.135066 (E_RNA) where: Base-Base interactions energy: -45.626 where: short stacking energy: -41.030 Base-Backbone interact. energy: -0.046 local terms energy: -58.463687 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -10.442 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: 294 Temperature: 1.250000 Total energy: -85.893412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.893412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.893412 (E_RNA) where: Base-Base interactions energy: -32.224 where: short stacking energy: -32.224 Base-Backbone interact. energy: 1.026 local terms energy: -54.694766 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -80.939240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.939240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.939240 (E_RNA) where: Base-Base interactions energy: -25.593 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.014 local terms energy: -55.331890 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -84.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.631174 (E_RNA) where: Base-Base interactions energy: -37.975 where: short stacking energy: -37.975 Base-Backbone interact. energy: -0.060 local terms energy: -46.596566 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -218.404934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.404934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.404934 (E_RNA) where: Base-Base interactions energy: -151.887 where: short stacking energy: -64.218 Base-Backbone interact. energy: -0.108 local terms energy: -66.409758 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -190.365732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.365732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.365732 (E_RNA) where: Base-Base interactions energy: -115.629 where: short stacking energy: -61.096 Base-Backbone interact. energy: -0.008 local terms energy: -74.728144 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -201.102487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.102487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.102487 (E_RNA) where: Base-Base interactions energy: -133.496 where: short stacking energy: -61.974 Base-Backbone interact. energy: -0.648 local terms energy: -66.959125 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -20.502 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -173.608569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.608569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.608569 (E_RNA) where: Base-Base interactions energy: -117.988 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.005 local terms energy: -55.615534 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -2.910 tors. eta vs tors. theta energy: -13.089 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: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -163.830275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.830275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.830275 (E_RNA) where: Base-Base interactions energy: -91.641 where: short stacking energy: -42.913 Base-Backbone interact. energy: -0.441 local terms energy: -71.748515 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -12.725 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -126.865232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.865232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.865232 (E_RNA) where: Base-Base interactions energy: -78.642 where: short stacking energy: -32.321 Base-Backbone interact. energy: 0.165 local terms energy: -48.387718 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -94.216832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.216832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.216832 (E_RNA) where: Base-Base interactions energy: -37.581 where: short stacking energy: -37.230 Base-Backbone interact. energy: -0.108 local terms energy: -56.527843 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -5.947 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -87.060067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.060067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.060067 (E_RNA) where: Base-Base interactions energy: -31.617 where: short stacking energy: -31.617 Base-Backbone interact. energy: 0.635 local terms energy: -56.078825 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -76.635416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.635416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.635416 (E_RNA) where: Base-Base interactions energy: -24.890 where: short stacking energy: -20.262 Base-Backbone interact. energy: 0.248 local terms energy: -51.993366 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -2.553 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: 295 Temperature: 1.350000 Total energy: -80.458974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.458974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.458974 (E_RNA) where: Base-Base interactions energy: -28.394 where: short stacking energy: -13.746 Base-Backbone interact. energy: -0.068 local terms energy: -51.997791 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -217.131015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.131015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.131015 (E_RNA) where: Base-Base interactions energy: -145.729 where: short stacking energy: -65.756 Base-Backbone interact. energy: 2.011 local terms energy: -73.413293 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -202.288897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.288897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.288897 (E_RNA) where: Base-Base interactions energy: -127.711 where: short stacking energy: -51.067 Base-Backbone interact. energy: -0.025 local terms energy: -74.552558 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -201.574520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.574520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.574520 (E_RNA) where: Base-Base interactions energy: -125.592 where: short stacking energy: -59.154 Base-Backbone interact. energy: -0.412 local terms energy: -75.570558 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -17.161 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -198.716692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.716692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.716692 (E_RNA) where: Base-Base interactions energy: -140.173 where: short stacking energy: -57.797 Base-Backbone interact. energy: -0.290 local terms energy: -58.253642 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -183.205670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.205670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.205670 (E_RNA) where: Base-Base interactions energy: -116.366 where: short stacking energy: -56.860 Base-Backbone interact. energy: 0.062 local terms energy: -66.901104 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -14.739 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: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -162.189631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.189631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.189631 (E_RNA) where: Base-Base interactions energy: -97.831 where: short stacking energy: -38.238 Base-Backbone interact. energy: -0.224 local terms energy: -64.134202 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -8.111 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -87.446473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.446473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.446473 (E_RNA) where: Base-Base interactions energy: -38.681 where: short stacking energy: -23.277 Base-Backbone interact. energy: -0.304 local terms energy: -48.461276 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -105.420492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.420492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.420492 (E_RNA) where: Base-Base interactions energy: -39.874 where: short stacking energy: -36.712 Base-Backbone interact. energy: -0.092 local terms energy: -65.454219 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -13.631 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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -93.009433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.009433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.009433 (E_RNA) where: Base-Base interactions energy: -44.075 where: short stacking energy: -28.348 Base-Backbone interact. energy: -1.265 local terms energy: -47.669297 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -80.271030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.271030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.271030 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -22.368 Base-Backbone interact. energy: -0.571 local terms energy: -46.294684 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -218.369404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.369404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.369404 (E_RNA) where: Base-Base interactions energy: -144.980 where: short stacking energy: -62.117 Base-Backbone interact. energy: -0.245 local terms energy: -73.144408 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -16.377 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -209.151265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.151265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.151265 (E_RNA) where: Base-Base interactions energy: -139.638 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.002 local terms energy: -69.511472 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -15.721 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: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -199.326174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.326174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.326174 (E_RNA) where: Base-Base interactions energy: -128.834 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.378 local terms energy: -70.114620 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -20.118 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -208.542743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.542743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.542743 (E_RNA) where: Base-Base interactions energy: -140.267 where: short stacking energy: -49.643 Base-Backbone interact. energy: -0.069 local terms energy: -68.206693 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -191.777866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.777866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.777866 (E_RNA) where: Base-Base interactions energy: -120.139 where: short stacking energy: -63.605 Base-Backbone interact. energy: -0.141 local terms energy: -71.498294 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -10.431 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: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -150.100708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.100708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.100708 (E_RNA) where: Base-Base interactions energy: -87.137 where: short stacking energy: -42.800 Base-Backbone interact. energy: -0.124 local terms energy: -62.839531 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -88.356710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.356710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.356710 (E_RNA) where: Base-Base interactions energy: -33.158 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.374 local terms energy: -54.824998 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -104.561401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.561401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.561401 (E_RNA) where: Base-Base interactions energy: -51.677 where: short stacking energy: -40.267 Base-Backbone interact. energy: -0.350 local terms energy: -52.534437 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -10.449 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -86.544793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.544793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.544793 (E_RNA) where: Base-Base interactions energy: -43.061 where: short stacking energy: -33.136 Base-Backbone interact. energy: -0.084 local terms energy: -43.400221 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -74.305287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.305287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.305287 (E_RNA) where: Base-Base interactions energy: -30.279 where: short stacking energy: -24.179 Base-Backbone interact. energy: -1.677 local terms energy: -42.350194 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: 2.029 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -209.561965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.561965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.561965 (E_RNA) where: Base-Base interactions energy: -137.122 where: short stacking energy: -57.046 Base-Backbone interact. energy: -0.028 local terms energy: -72.411964 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -203.941690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.941690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.941690 (E_RNA) where: Base-Base interactions energy: -130.333 where: short stacking energy: -53.822 Base-Backbone interact. energy: -0.021 local terms energy: -73.587197 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -14.393 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: 298 Temperature: 1.000000 Total energy: -203.087171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.087171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.087171 (E_RNA) where: Base-Base interactions energy: -129.222 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.000 local terms energy: -73.865303 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -22.163 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: 298 Temperature: 1.050000 Total energy: -192.338298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.338298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.338298 (E_RNA) where: Base-Base interactions energy: -132.371 where: short stacking energy: -43.445 Base-Backbone interact. energy: -0.170 local terms energy: -59.796646 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -202.745016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.745016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.745016 (E_RNA) where: Base-Base interactions energy: -137.762 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.099 local terms energy: -64.884290 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -150.267557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.267557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.267557 (E_RNA) where: Base-Base interactions energy: -90.726 where: short stacking energy: -44.801 Base-Backbone interact. energy: -0.793 local terms energy: -58.748363 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -12.275 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: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -103.607710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.607710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.607710 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -41.159 Base-Backbone interact. energy: 0.534 local terms energy: -61.777160 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -11.446 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -85.688537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.688537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.688537 (E_RNA) where: Base-Base interactions energy: -36.406 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.086 local terms energy: -49.196111 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -8.748 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -1.304 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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -90.526119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.526119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.526119 (E_RNA) where: Base-Base interactions energy: -43.689 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.207 local terms energy: -46.630802 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -80.427246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.427246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.427246 (E_RNA) where: Base-Base interactions energy: -32.487 where: short stacking energy: -31.283 Base-Backbone interact. energy: -0.003 local terms energy: -47.936971 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -8.331 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -212.168108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.168108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.168108 (E_RNA) where: Base-Base interactions energy: -136.239 where: short stacking energy: -65.118 Base-Backbone interact. energy: -0.047 local terms energy: -75.882322 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -205.598973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.598973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.598973 (E_RNA) where: Base-Base interactions energy: -135.944 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.009 local terms energy: -69.645819 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -19.070 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -209.888113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.888113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.888113 (E_RNA) where: Base-Base interactions energy: -137.805 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.003 local terms energy: -72.080164 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -16.841 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -207.050468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.050468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.050468 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.594 local terms energy: -70.079612 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -18.236 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -187.517441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.517441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.517441 (E_RNA) where: Base-Base interactions energy: -124.062 where: short stacking energy: -50.538 Base-Backbone interact. energy: -0.314 local terms energy: -63.141335 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -139.612456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.612456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.612456 (E_RNA) where: Base-Base interactions energy: -77.189 where: short stacking energy: -42.662 Base-Backbone interact. energy: -0.438 local terms energy: -61.985550 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -10.355 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -83.851553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.851553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.851553 (E_RNA) where: Base-Base interactions energy: -30.613 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.143 local terms energy: -53.095935 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -90.799948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.799948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.799948 (E_RNA) where: Base-Base interactions energy: -35.558 where: short stacking energy: -30.898 Base-Backbone interact. energy: 1.723 local terms energy: -56.965734 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -4.471 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -81.727688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.727688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.727688 (E_RNA) where: Base-Base interactions energy: -31.548 where: short stacking energy: -18.461 Base-Backbone interact. energy: -0.949 local terms energy: -49.229887 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -8.678 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -82.529560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.529560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.529560 (E_RNA) where: Base-Base interactions energy: -38.072 where: short stacking energy: -21.611 Base-Backbone interact. energy: -0.041 local terms energy: -44.416590 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -6.655 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -213.474082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.474082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.474082 (E_RNA) where: Base-Base interactions energy: -134.658 where: short stacking energy: -64.590 Base-Backbone interact. energy: 0.341 local terms energy: -79.157432 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -14.134 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -207.216278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.216278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.216278 (E_RNA) where: Base-Base interactions energy: -142.253 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.002 local terms energy: -64.961657 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -201.220085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.220085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.220085 (E_RNA) where: Base-Base interactions energy: -127.599 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.003 local terms energy: -73.618408 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -211.949234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.949234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.949234 (E_RNA) where: Base-Base interactions energy: -137.638 where: short stacking energy: -61.919 Base-Backbone interact. energy: -0.664 local terms energy: -73.646845 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -195.679311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.679311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.679311 (E_RNA) where: Base-Base interactions energy: -128.474 where: short stacking energy: -52.496 Base-Backbone interact. energy: -0.164 local terms energy: -67.041821 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -140.124862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.124862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.124862 (E_RNA) where: Base-Base interactions energy: -77.575 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.011 local terms energy: -62.539105 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -13.879 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -89.948872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.948872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.948872 (E_RNA) where: Base-Base interactions energy: -39.769 where: short stacking energy: -36.765 Base-Backbone interact. energy: -0.187 local terms energy: -49.992674 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -86.659231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.659231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.659231 (E_RNA) where: Base-Base interactions energy: -44.899 where: short stacking energy: -21.103 Base-Backbone interact. energy: -0.035 local terms energy: -41.725239 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: 1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -96.782396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.782396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.782396 (E_RNA) where: Base-Base interactions energy: -43.949 where: short stacking energy: -23.548 Base-Backbone interact. energy: -0.492 local terms energy: -52.340861 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -74.523305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.523305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.523305 (E_RNA) where: Base-Base interactions energy: -32.257 where: short stacking energy: -32.257 Base-Backbone interact. energy: -0.088 local terms energy: -42.178269 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -10.284 flat angles P-C4'-P energy: -3.067 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -219.418162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.418162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.418162 (E_RNA) where: Base-Base interactions energy: -140.015 where: short stacking energy: -68.017 Base-Backbone interact. energy: -1.212 local terms energy: -78.190923 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -203.910213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.910213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.910213 (E_RNA) where: Base-Base interactions energy: -127.361 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.008 local terms energy: -76.541079 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -200.594619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.594619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.594619 (E_RNA) where: Base-Base interactions energy: -121.834 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.001 local terms energy: -78.759020 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -22.398 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: 301 Temperature: 1.050000 Total energy: -200.773484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.773484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.773484 (E_RNA) where: Base-Base interactions energy: -138.136 where: short stacking energy: -52.016 Base-Backbone interact. energy: -0.111 local terms energy: -62.526327 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -8.016 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -195.709055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.709055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.709055 (E_RNA) where: Base-Base interactions energy: -123.368 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.193 local terms energy: -72.147449 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -120.248239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.248239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.248239 (E_RNA) where: Base-Base interactions energy: -67.493 where: short stacking energy: -30.904 Base-Backbone interact. energy: -0.103 local terms energy: -52.652182 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -9.160 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -93.488120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.488120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.488120 (E_RNA) where: Base-Base interactions energy: -43.272 where: short stacking energy: -25.174 Base-Backbone interact. energy: -0.109 local terms energy: -50.106781 where: bonds (distance) C4'-P energy: -6.675 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -90.305074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.305074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.305074 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -33.123 Base-Backbone interact. energy: -0.106 local terms energy: -55.528333 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -85.335997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.335997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.335997 (E_RNA) where: Base-Base interactions energy: -40.035 where: short stacking energy: -17.920 Base-Backbone interact. energy: -0.187 local terms energy: -45.114009 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: 3.696 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -70.963645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.963645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.963645 (E_RNA) where: Base-Base interactions energy: -21.821 where: short stacking energy: -21.821 Base-Backbone interact. energy: -0.236 local terms energy: -48.907341 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -7.112 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: 302 Temperature: 0.900000 Total energy: -221.175085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.175085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.175085 (E_RNA) where: Base-Base interactions energy: -137.168 where: short stacking energy: -68.223 Base-Backbone interact. energy: -0.459 local terms energy: -83.547812 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -204.432933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.432933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.432933 (E_RNA) where: Base-Base interactions energy: -127.559 where: short stacking energy: -59.657 Base-Backbone interact. energy: -0.017 local terms energy: -76.856464 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -202.833761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.833761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.833761 (E_RNA) where: Base-Base interactions energy: -132.227 where: short stacking energy: -53.533 Base-Backbone interact. energy: -1.523 local terms energy: -69.083659 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -197.121339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.121339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.121339 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -57.327 Base-Backbone interact. energy: -0.631 local terms energy: -74.499311 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -22.178 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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -194.824298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.824298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.824298 (E_RNA) where: Base-Base interactions energy: -124.965 where: short stacking energy: -54.668 Base-Backbone interact. energy: 0.289 local terms energy: -70.149040 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -136.503552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.503552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.503552 (E_RNA) where: Base-Base interactions energy: -77.527 where: short stacking energy: -43.470 Base-Backbone interact. energy: -0.166 local terms energy: -58.810601 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -104.750314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.750314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.750314 (E_RNA) where: Base-Base interactions energy: -57.834 where: short stacking energy: -28.625 Base-Backbone interact. energy: -0.254 local terms energy: -46.662223 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -93.444184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.444184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.444184 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -30.457 Base-Backbone interact. energy: -0.230 local terms energy: -48.732791 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -78.126626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.126626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.126626 (E_RNA) where: Base-Base interactions energy: -39.128 where: short stacking energy: -31.030 Base-Backbone interact. energy: 0.698 local terms energy: -39.696312 where: bonds (distance) C4'-P energy: -4.727 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -79.539180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.539180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.539180 (E_RNA) where: Base-Base interactions energy: -30.223 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.178 local terms energy: -49.137488 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -216.641111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.641111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.641111 (E_RNA) where: Base-Base interactions energy: -141.408 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.003 local terms energy: -75.230064 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -190.950010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.950010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.950010 (E_RNA) where: Base-Base interactions energy: -125.617 where: short stacking energy: -52.803 Base-Backbone interact. energy: -0.092 local terms energy: -65.241223 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -13.296 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -199.999943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.999943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.999943 (E_RNA) where: Base-Base interactions energy: -126.537 where: short stacking energy: -62.477 Base-Backbone interact. energy: -0.007 local terms energy: -73.456122 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -191.920142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.920142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.920142 (E_RNA) where: Base-Base interactions energy: -114.825 where: short stacking energy: -55.880 Base-Backbone interact. energy: -0.003 local terms energy: -77.091743 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -193.187975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.187975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.187975 (E_RNA) where: Base-Base interactions energy: -130.297 where: short stacking energy: -60.122 Base-Backbone interact. energy: -0.027 local terms energy: -62.863213 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -15.312 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -134.040495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.040495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.040495 (E_RNA) where: Base-Base interactions energy: -82.499 where: short stacking energy: -37.461 Base-Backbone interact. energy: 0.653 local terms energy: -52.194721 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -8.228 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -101.325521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.325521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.325521 (E_RNA) where: Base-Base interactions energy: -49.256 where: short stacking energy: -37.851 Base-Backbone interact. energy: 0.052 local terms energy: -52.121680 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -92.448422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.448422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.448422 (E_RNA) where: Base-Base interactions energy: -50.150 where: short stacking energy: -29.027 Base-Backbone interact. energy: 0.103 local terms energy: -42.401304 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -9.095 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -91.272692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.272692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272692 (E_RNA) where: Base-Base interactions energy: -43.746 where: short stacking energy: -30.402 Base-Backbone interact. energy: -0.603 local terms energy: -46.924004 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -70.792186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.792186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.792186 (E_RNA) where: Base-Base interactions energy: -22.493 where: short stacking energy: -22.493 Base-Backbone interact. energy: -0.026 local terms energy: -48.272985 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -218.714488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.714488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.714488 (E_RNA) where: Base-Base interactions energy: -139.924 where: short stacking energy: -74.584 Base-Backbone interact. energy: -0.041 local terms energy: -78.749053 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -20.472 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: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -202.593685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.593685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.593685 (E_RNA) where: Base-Base interactions energy: -134.301 where: short stacking energy: -43.241 Base-Backbone interact. energy: -0.197 local terms energy: -68.096157 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -11.495 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: 304 Temperature: 1.000000 Total energy: -204.189703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.189703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.189703 (E_RNA) where: Base-Base interactions energy: -125.657 where: short stacking energy: -64.057 Base-Backbone interact. energy: -0.022 local terms energy: -78.510352 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -19.373 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -186.806079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.806079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.806079 (E_RNA) where: Base-Base interactions energy: -114.126 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.424 local terms energy: -72.256701 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -189.933694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.933694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.933694 (E_RNA) where: Base-Base interactions energy: -126.366 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.035 local terms energy: -63.533492 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -106.121670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.121670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.121670 (E_RNA) where: Base-Base interactions energy: -56.819 where: short stacking energy: -22.911 Base-Backbone interact. energy: -1.386 local terms energy: -47.915981 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -5.078 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -113.798495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.798495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.798495 (E_RNA) where: Base-Base interactions energy: -63.827 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.881 local terms energy: -49.090866 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -85.998844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.998844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.998844 (E_RNA) where: Base-Base interactions energy: -29.754 where: short stacking energy: -26.486 Base-Backbone interact. energy: 0.132 local terms energy: -56.377440 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -4.211 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: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -83.615061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.615061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.615061 (E_RNA) where: Base-Base interactions energy: -29.267 where: short stacking energy: -22.328 Base-Backbone interact. energy: 0.111 local terms energy: -54.459067 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -0.592 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: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -81.406158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.406158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.406158 (E_RNA) where: Base-Base interactions energy: -29.473 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.070 local terms energy: -51.863298 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -5.501 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -221.391132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.391132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.391132 (E_RNA) where: Base-Base interactions energy: -142.882 where: short stacking energy: -75.805 Base-Backbone interact. energy: -0.015 local terms energy: -78.494195 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -216.856177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.856177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.856177 (E_RNA) where: Base-Base interactions energy: -149.994 where: short stacking energy: -62.260 Base-Backbone interact. energy: -1.216 local terms energy: -65.646635 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -3.740 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -192.740439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.740439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.740439 (E_RNA) where: Base-Base interactions energy: -129.491 where: short stacking energy: -44.064 Base-Backbone interact. energy: -0.488 local terms energy: -62.761144 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -11.278 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: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -191.590167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.590167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.590167 (E_RNA) where: Base-Base interactions energy: -124.097 where: short stacking energy: -58.521 Base-Backbone interact. energy: -0.222 local terms energy: -67.271060 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -14.510 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: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -172.366321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.366321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.366321 (E_RNA) where: Base-Base interactions energy: -109.842 where: short stacking energy: -51.958 Base-Backbone interact. energy: -0.182 local terms energy: -62.341657 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -18.186 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: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -101.392827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.392827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.392827 (E_RNA) where: Base-Base interactions energy: -49.922 where: short stacking energy: -47.732 Base-Backbone interact. energy: -0.083 local terms energy: -51.388219 where: bonds (distance) C4'-P energy: -8.012 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -130.435789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.435789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.435789 (E_RNA) where: Base-Base interactions energy: -81.273 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.468 local terms energy: -48.695714 where: bonds (distance) C4'-P energy: -8.833 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -84.529350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.529350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.529350 (E_RNA) where: Base-Base interactions energy: -28.427 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.202 local terms energy: -55.900699 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -93.437741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.437741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.437741 (E_RNA) where: Base-Base interactions energy: -45.313 where: short stacking energy: -43.324 Base-Backbone interact. energy: -0.245 local terms energy: -47.879428 where: bonds (distance) C4'-P energy: -8.941 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -1.293 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -80.467869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.467869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.467869 (E_RNA) where: Base-Base interactions energy: -39.926 where: short stacking energy: -23.388 Base-Backbone interact. energy: -0.946 local terms energy: -39.596047 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -9.787 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -214.004086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.004086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.004086 (E_RNA) where: Base-Base interactions energy: -141.662 where: short stacking energy: -73.033 Base-Backbone interact. energy: -0.015 local terms energy: -72.326458 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -21.745 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -206.202846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.202846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.202846 (E_RNA) where: Base-Base interactions energy: -130.433 where: short stacking energy: -62.107 Base-Backbone interact. energy: -0.035 local terms energy: -75.735059 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -202.731190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.731190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.731190 (E_RNA) where: Base-Base interactions energy: -127.146 where: short stacking energy: -61.583 Base-Backbone interact. energy: -0.332 local terms energy: -75.253358 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -200.035343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.035343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.035343 (E_RNA) where: Base-Base interactions energy: -140.572 where: short stacking energy: -58.506 Base-Backbone interact. energy: 0.818 local terms energy: -60.281489 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -15.724 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: 306 Temperature: 1.100000 Total energy: -158.164824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.164824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.164824 (E_RNA) where: Base-Base interactions energy: -107.105 where: short stacking energy: -46.116 Base-Backbone interact. energy: -0.162 local terms energy: -50.898412 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -9.465 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: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -97.259229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.259229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.259229 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -37.393 Base-Backbone interact. energy: -1.222 local terms energy: -58.644710 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -104.153811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.153811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.153811 (E_RNA) where: Base-Base interactions energy: -46.995 where: short stacking energy: -44.522 Base-Backbone interact. energy: 0.902 local terms energy: -58.060822 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -101.301746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.301746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.301746 (E_RNA) where: Base-Base interactions energy: -49.202 where: short stacking energy: -31.237 Base-Backbone interact. energy: -0.542 local terms energy: -51.557798 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -80.774655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.774655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.774655 (E_RNA) where: Base-Base interactions energy: -35.724 where: short stacking energy: -28.492 Base-Backbone interact. energy: -0.150 local terms energy: -44.901062 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -92.173446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.173446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.173446 (E_RNA) where: Base-Base interactions energy: -43.613 where: short stacking energy: -34.580 Base-Backbone interact. energy: -0.130 local terms energy: -48.430618 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -213.496775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.496775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.496775 (E_RNA) where: Base-Base interactions energy: -134.450 where: short stacking energy: -71.725 Base-Backbone interact. energy: -0.002 local terms energy: -79.044552 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -19.916 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -207.196729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.196729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.196729 (E_RNA) where: Base-Base interactions energy: -128.173 where: short stacking energy: -59.524 Base-Backbone interact. energy: -0.150 local terms energy: -78.874285 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -193.547557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.547557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.547557 (E_RNA) where: Base-Base interactions energy: -130.434 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.197 local terms energy: -62.916510 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -10.011 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -183.341120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.341120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.341120 (E_RNA) where: Base-Base interactions energy: -110.893 where: short stacking energy: -52.870 Base-Backbone interact. energy: -0.048 local terms energy: -72.399350 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -173.539478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.539478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.539478 (E_RNA) where: Base-Base interactions energy: -103.431 where: short stacking energy: -55.760 Base-Backbone interact. energy: -0.002 local terms energy: -70.106278 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -88.593413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.593413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.593413 (E_RNA) where: Base-Base interactions energy: -34.211 where: short stacking energy: -26.521 Base-Backbone interact. energy: -1.729 local terms energy: -52.652983 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -88.553675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.553675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.553675 (E_RNA) where: Base-Base interactions energy: -40.765 where: short stacking energy: -31.625 Base-Backbone interact. energy: -0.101 local terms energy: -47.687184 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -3.042 tors. eta vs tors. theta energy: -6.441 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -133.201882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.201882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.201882 (E_RNA) where: Base-Base interactions energy: -76.379 where: short stacking energy: -43.152 Base-Backbone interact. energy: -0.009 local terms energy: -56.813616 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -9.742 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: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -77.784147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.784147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.784147 (E_RNA) where: Base-Base interactions energy: -30.196 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.380 local terms energy: -47.207826 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -4.579 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: 307 Temperature: 1.350000 Total energy: -78.053773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.053773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.053773 (E_RNA) where: Base-Base interactions energy: -30.542 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.019 local terms energy: -47.492962 where: bonds (distance) C4'-P energy: -7.528 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -8.714 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -212.012642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.012642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.012642 (E_RNA) where: Base-Base interactions energy: -131.487 where: short stacking energy: -59.653 Base-Backbone interact. energy: -0.153 local terms energy: -80.372958 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -19.200 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -201.568459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.568459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.568459 (E_RNA) where: Base-Base interactions energy: -128.806 where: short stacking energy: -58.705 Base-Backbone interact. energy: -1.835 local terms energy: -70.927652 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -197.061298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.061298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.061298 (E_RNA) where: Base-Base interactions energy: -137.849 where: short stacking energy: -58.741 Base-Backbone interact. energy: -0.302 local terms energy: -58.910431 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -16.739 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: 308 Temperature: 1.050000 Total energy: -193.632400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.632400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.632400 (E_RNA) where: Base-Base interactions energy: -129.712 where: short stacking energy: -57.781 Base-Backbone interact. energy: -0.212 local terms energy: -63.708199 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -3.199 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -184.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.333991 (E_RNA) where: Base-Base interactions energy: -120.027 where: short stacking energy: -51.050 Base-Backbone interact. energy: 0.055 local terms energy: -64.361717 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -95.836832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.836832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.836832 (E_RNA) where: Base-Base interactions energy: -36.761 where: short stacking energy: -32.488 Base-Backbone interact. energy: 0.814 local terms energy: -59.889023 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -7.968 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: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -137.641222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.641222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.641222 (E_RNA) where: Base-Base interactions energy: -78.703 where: short stacking energy: -47.862 Base-Backbone interact. energy: -0.714 local terms energy: -58.223465 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -12.446 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -83.373912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.373912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.373912 (E_RNA) where: Base-Base interactions energy: -31.875 where: short stacking energy: -31.875 Base-Backbone interact. energy: -0.111 local terms energy: -51.388358 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -86.665080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.665080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.665080 (E_RNA) where: Base-Base interactions energy: -37.841 where: short stacking energy: -25.532 Base-Backbone interact. energy: -0.306 local terms energy: -48.517981 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -3.834 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -81.729176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.729176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.729176 (E_RNA) where: Base-Base interactions energy: -34.210 where: short stacking energy: -15.281 Base-Backbone interact. energy: -0.232 local terms energy: -47.286851 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -207.528062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.528062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.528062 (E_RNA) where: Base-Base interactions energy: -137.006 where: short stacking energy: -66.072 Base-Backbone interact. energy: 0.288 local terms energy: -70.809989 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -211.524712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.524712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.524712 (E_RNA) where: Base-Base interactions energy: -133.984 where: short stacking energy: -60.508 Base-Backbone interact. energy: -0.135 local terms energy: -77.405832 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.966 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: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -199.538250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.538250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.538250 (E_RNA) where: Base-Base interactions energy: -133.402 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.013 local terms energy: -66.123249 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -168.940403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.940403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.940403 (E_RNA) where: Base-Base interactions energy: -107.583 where: short stacking energy: -58.873 Base-Backbone interact. energy: -0.297 local terms energy: -61.060149 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -14.503 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: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -187.342175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.342175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.342175 (E_RNA) where: Base-Base interactions energy: -125.082 where: short stacking energy: -52.283 Base-Backbone interact. energy: -0.033 local terms energy: -62.227018 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -14.040 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -129.654888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.654888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.654888 (E_RNA) where: Base-Base interactions energy: -71.976 where: short stacking energy: -41.223 Base-Backbone interact. energy: -0.311 local terms energy: -57.367562 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -4.794 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: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -128.609416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.609416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.609416 (E_RNA) where: Base-Base interactions energy: -70.695 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.039 local terms energy: -57.875390 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -86.974777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.974777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.974777 (E_RNA) where: Base-Base interactions energy: -46.896 where: short stacking energy: -15.334 Base-Backbone interact. energy: -1.949 local terms energy: -38.129902 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -4.031 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -81.567937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.567937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.567937 (E_RNA) where: Base-Base interactions energy: -28.851 where: short stacking energy: -28.851 Base-Backbone interact. energy: -0.131 local terms energy: -52.585586 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -76.751890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.751890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.751890 (E_RNA) where: Base-Base interactions energy: -30.136 where: short stacking energy: -19.486 Base-Backbone interact. energy: -0.125 local terms energy: -46.491051 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -218.121202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.121202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.121202 (E_RNA) where: Base-Base interactions energy: -153.855 where: short stacking energy: -60.929 Base-Backbone interact. energy: -0.049 local terms energy: -64.216784 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -6.649 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -208.814207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.814207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.814207 (E_RNA) where: Base-Base interactions energy: -125.704 where: short stacking energy: -66.887 Base-Backbone interact. energy: -0.035 local terms energy: -83.074917 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -202.308936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.308936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.308936 (E_RNA) where: Base-Base interactions energy: -125.610 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.281 local terms energy: -76.418426 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -174.298717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.298717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.298717 (E_RNA) where: Base-Base interactions energy: -103.761 where: short stacking energy: -50.699 Base-Backbone interact. energy: -0.032 local terms energy: -70.505982 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -12.557 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: 310 Temperature: 1.100000 Total energy: -194.444132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.444132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.444132 (E_RNA) where: Base-Base interactions energy: -129.602 where: short stacking energy: -58.308 Base-Backbone interact. energy: -0.057 local terms energy: -64.785151 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -17.583 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: 310 Temperature: 1.150000 Total energy: -149.830471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.830471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.830471 (E_RNA) where: Base-Base interactions energy: -85.126 where: short stacking energy: -44.319 Base-Backbone interact. energy: -0.006 local terms energy: -64.698038 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -10.313 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: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -88.776428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.776428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.776428 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.085 local terms energy: -55.480947 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -128.018470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.018470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.018470 (E_RNA) where: Base-Base interactions energy: -78.311 where: short stacking energy: -37.045 Base-Backbone interact. energy: -0.374 local terms energy: -49.333854 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -91.037491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.037491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.037491 (E_RNA) where: Base-Base interactions energy: -34.456 where: short stacking energy: -19.843 Base-Backbone interact. energy: -2.187 local terms energy: -54.394598 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -1.119 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -85.884329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.884329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.884329 (E_RNA) where: Base-Base interactions energy: -31.825 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.320 local terms energy: -53.738952 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -202.840808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.840808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.840808 (E_RNA) where: Base-Base interactions energy: -138.424 where: short stacking energy: -55.635 Base-Backbone interact. energy: -0.768 local terms energy: -63.649299 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -10.375 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -15.798 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -212.280270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.280270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.280270 (E_RNA) where: Base-Base interactions energy: -133.220 where: short stacking energy: -64.463 Base-Backbone interact. energy: -0.155 local terms energy: -78.905152 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -186.055099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.055099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.055099 (E_RNA) where: Base-Base interactions energy: -113.811 where: short stacking energy: -57.402 Base-Backbone interact. energy: -0.001 local terms energy: -72.243687 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -171.835107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.835107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.835107 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -56.562 Base-Backbone interact. energy: -0.364 local terms energy: -71.810073 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -173.782095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.782095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.782095 (E_RNA) where: Base-Base interactions energy: -103.401 where: short stacking energy: -49.211 Base-Backbone interact. energy: -0.629 local terms energy: -69.752183 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -12.085 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: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -130.144703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.144703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.144703 (E_RNA) where: Base-Base interactions energy: -73.959 where: short stacking energy: -38.457 Base-Backbone interact. energy: -1.274 local terms energy: -54.911779 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -92.492178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.492178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.492178 (E_RNA) where: Base-Base interactions energy: -39.686 where: short stacking energy: -32.942 Base-Backbone interact. energy: 1.382 local terms energy: -54.188199 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -79.820665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.820665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.820665 (E_RNA) where: Base-Base interactions energy: -31.137 where: short stacking energy: -30.783 Base-Backbone interact. energy: -0.051 local terms energy: -48.632639 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -80.105313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.105313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.105313 (E_RNA) where: Base-Base interactions energy: -34.637 where: short stacking energy: -31.214 Base-Backbone interact. energy: -0.129 local terms energy: -45.338464 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -78.175786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.175786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.175786 (E_RNA) where: Base-Base interactions energy: -26.088 where: short stacking energy: -26.088 Base-Backbone interact. energy: -0.090 local terms energy: -51.998107 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -211.115076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.115076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.115076 (E_RNA) where: Base-Base interactions energy: -150.785 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.712 local terms energy: -59.618170 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -15.488 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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -200.104045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.104045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.104045 (E_RNA) where: Base-Base interactions energy: -125.844 where: short stacking energy: -53.786 Base-Backbone interact. energy: -0.083 local terms energy: -74.176533 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -212.965435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.965435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.965435 (E_RNA) where: Base-Base interactions energy: -140.204 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.004 local terms energy: -72.756733 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -181.453812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.453812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.453812 (E_RNA) where: Base-Base interactions energy: -115.533 where: short stacking energy: -54.559 Base-Backbone interact. energy: -0.007 local terms energy: -65.913879 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -177.235058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.235058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.235058 (E_RNA) where: Base-Base interactions energy: -113.772 where: short stacking energy: -53.736 Base-Backbone interact. energy: 0.337 local terms energy: -63.799763 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -16.792 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: 312 Temperature: 1.150000 Total energy: -174.364497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.364497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.364497 (E_RNA) where: Base-Base interactions energy: -113.044 where: short stacking energy: -50.202 Base-Backbone interact. energy: 0.694 local terms energy: -62.014422 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -14.914 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -82.589636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.589636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.589636 (E_RNA) where: Base-Base interactions energy: -30.881 where: short stacking energy: -29.698 Base-Backbone interact. energy: -0.457 local terms energy: -51.251214 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -10.447 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -119.137025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.137025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.137025 (E_RNA) where: Base-Base interactions energy: -70.201 where: short stacking energy: -40.619 Base-Backbone interact. energy: -0.050 local terms energy: -48.885136 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -2.466 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -75.964251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.964251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.964251 (E_RNA) where: Base-Base interactions energy: -20.057 where: short stacking energy: -20.057 Base-Backbone interact. energy: -0.024 local terms energy: -55.882547 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -80.458113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.458113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.458113 (E_RNA) where: Base-Base interactions energy: -32.854 where: short stacking energy: -26.546 Base-Backbone interact. energy: -0.215 local terms energy: -47.388575 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -2.421 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -213.916948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.916948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.916948 (E_RNA) where: Base-Base interactions energy: -153.218 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.459 local terms energy: -60.240593 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: 2.985 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -205.319692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.319692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.319692 (E_RNA) where: Base-Base interactions energy: -130.781 where: short stacking energy: -60.510 Base-Backbone interact. energy: -0.103 local terms energy: -74.436223 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -209.196370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.196370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.196370 (E_RNA) where: Base-Base interactions energy: -130.610 where: short stacking energy: -60.593 Base-Backbone interact. energy: -0.473 local terms energy: -78.113344 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -180.462188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.462188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.462188 (E_RNA) where: Base-Base interactions energy: -117.700 where: short stacking energy: -52.306 Base-Backbone interact. energy: -0.149 local terms energy: -62.613211 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -155.451761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.451761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.451761 (E_RNA) where: Base-Base interactions energy: -88.890 where: short stacking energy: -54.679 Base-Backbone interact. energy: -0.667 local terms energy: -65.894790 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -12.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -165.847596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.847596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.847596 (E_RNA) where: Base-Base interactions energy: -108.332 where: short stacking energy: -36.330 Base-Backbone interact. energy: -0.232 local terms energy: -57.283892 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -7.205 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -97.528884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.528884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.528884 (E_RNA) where: Base-Base interactions energy: -44.685 where: short stacking energy: -33.051 Base-Backbone interact. energy: -0.487 local terms energy: -52.357498 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -4.313 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -129.130161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.130161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.130161 (E_RNA) where: Base-Base interactions energy: -83.958 where: short stacking energy: -41.058 Base-Backbone interact. energy: -0.330 local terms energy: -44.842017 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -5.080 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: 313 Temperature: 1.300000 Total energy: -91.430099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.430099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.430099 (E_RNA) where: Base-Base interactions energy: -37.515 where: short stacking energy: -36.450 Base-Backbone interact. energy: -0.280 local terms energy: -53.634824 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -4.494 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -71.679508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.679508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.679508 (E_RNA) where: Base-Base interactions energy: -30.361 where: short stacking energy: -22.902 Base-Backbone interact. energy: -0.201 local terms energy: -41.117541 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -211.206421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.206421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.206421 (E_RNA) where: Base-Base interactions energy: -139.872 where: short stacking energy: -62.007 Base-Backbone interact. energy: -0.067 local terms energy: -71.267628 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -220.170978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.170978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.170978 (E_RNA) where: Base-Base interactions energy: -157.291 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.189 local terms energy: -62.691119 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -14.783 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -182.770256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.770256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.770256 (E_RNA) where: Base-Base interactions energy: -111.519 where: short stacking energy: -50.203 Base-Backbone interact. energy: -1.139 local terms energy: -70.112651 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -11.823 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -196.449574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.449574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.449574 (E_RNA) where: Base-Base interactions energy: -129.558 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.012 local terms energy: -66.880332 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -190.865863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.865863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.865863 (E_RNA) where: Base-Base interactions energy: -121.048 where: short stacking energy: -52.250 Base-Backbone interact. energy: -0.058 local terms energy: -69.759181 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -13.562 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -134.755005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.755005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.755005 (E_RNA) where: Base-Base interactions energy: -81.379 where: short stacking energy: -42.640 Base-Backbone interact. energy: -0.309 local terms energy: -53.067182 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -4.880 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -90.866261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.866261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.866261 (E_RNA) where: Base-Base interactions energy: -39.566 where: short stacking energy: -29.796 Base-Backbone interact. energy: -0.035 local terms energy: -51.265086 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -90.963837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.963837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.963837 (E_RNA) where: Base-Base interactions energy: -33.341 where: short stacking energy: -32.103 Base-Backbone interact. energy: -0.730 local terms energy: -56.893124 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -85.909411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.909411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.909411 (E_RNA) where: Base-Base interactions energy: -39.033 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.043 local terms energy: -46.834162 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -119.780989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.780989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.780989 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.684 local terms energy: -55.286942 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -9.598 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -4.808 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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -214.533421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.533421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.533421 (E_RNA) where: Base-Base interactions energy: -129.167 where: short stacking energy: -64.814 Base-Backbone interact. energy: -1.058 local terms energy: -84.308580 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -20.307 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -196.197390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.197390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.197390 (E_RNA) where: Base-Base interactions energy: -126.542 where: short stacking energy: -55.026 Base-Backbone interact. energy: -0.232 local terms energy: -69.423063 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -12.393 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -192.708369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.708369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.708369 (E_RNA) where: Base-Base interactions energy: -119.742 where: short stacking energy: -61.035 Base-Backbone interact. energy: -0.106 local terms energy: -72.860228 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -188.886405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.886405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.886405 (E_RNA) where: Base-Base interactions energy: -115.057 where: short stacking energy: -56.886 Base-Backbone interact. energy: -0.005 local terms energy: -73.824661 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -14.019 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -168.843782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.843782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.843782 (E_RNA) where: Base-Base interactions energy: -114.454 where: short stacking energy: -54.903 Base-Backbone interact. energy: -0.002 local terms energy: -54.387674 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -126.027121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.027121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.027121 (E_RNA) where: Base-Base interactions energy: -75.313 where: short stacking energy: -33.280 Base-Backbone interact. energy: -0.237 local terms energy: -50.477063 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -3.714 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -92.715630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.715630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.715630 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -31.915 Base-Backbone interact. energy: -0.224 local terms energy: -57.023318 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -79.544044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.544044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.544044 (E_RNA) where: Base-Base interactions energy: -31.590 where: short stacking energy: -13.977 Base-Backbone interact. energy: -0.309 local terms energy: -47.644845 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: 1.428 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: 315 Temperature: 1.300000 Total energy: -74.245123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.245123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.245123 (E_RNA) where: Base-Base interactions energy: -29.353 where: short stacking energy: -29.353 Base-Backbone interact. energy: -0.032 local terms energy: -44.859585 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -76.348570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.348570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.348570 (E_RNA) where: Base-Base interactions energy: -23.399 where: short stacking energy: -22.417 Base-Backbone interact. energy: -0.236 local terms energy: -52.712952 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -6.526 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: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -212.744810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.744810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.744810 (E_RNA) where: Base-Base interactions energy: -137.408 where: short stacking energy: -66.972 Base-Backbone interact. energy: -0.197 local terms energy: -75.139506 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -197.459088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.459088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.459088 (E_RNA) where: Base-Base interactions energy: -122.212 where: short stacking energy: -59.713 Base-Backbone interact. energy: -0.295 local terms energy: -74.952255 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -205.503251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.503251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.503251 (E_RNA) where: Base-Base interactions energy: -135.204 where: short stacking energy: -62.757 Base-Backbone interact. energy: -0.030 local terms energy: -70.269426 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -194.302036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.302036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.302036 (E_RNA) where: Base-Base interactions energy: -118.493 where: short stacking energy: -61.912 Base-Backbone interact. energy: -0.103 local terms energy: -75.705788 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -13.546 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: 316 Temperature: 1.100000 Total energy: -162.212064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.212064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.212064 (E_RNA) where: Base-Base interactions energy: -99.950 where: short stacking energy: -47.185 Base-Backbone interact. energy: -0.133 local terms energy: -62.128422 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -11.058 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: 316 Temperature: 1.150000 Total energy: -138.503269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.503269 (E_RNA) where: Base-Base interactions energy: -89.674 where: short stacking energy: -35.112 Base-Backbone interact. energy: -0.033 local terms energy: -48.796230 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -125.716677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.716677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.716677 (E_RNA) where: Base-Base interactions energy: -62.984 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.310 local terms energy: -62.423042 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -9.083 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -76.903014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.903014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.903014 (E_RNA) where: Base-Base interactions energy: -25.198 where: short stacking energy: -18.933 Base-Backbone interact. energy: -0.170 local terms energy: -51.535061 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -1.524 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: 316 Temperature: 1.300000 Total energy: -87.317775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.317775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.317775 (E_RNA) where: Base-Base interactions energy: -45.940 where: short stacking energy: -27.339 Base-Backbone interact. energy: -1.101 local terms energy: -40.277058 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -75.614583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.614583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.614583 (E_RNA) where: Base-Base interactions energy: -26.684 where: short stacking energy: -26.684 Base-Backbone interact. energy: -0.197 local terms energy: -48.733631 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -215.181276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.181276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.181276 (E_RNA) where: Base-Base interactions energy: -135.110 where: short stacking energy: -66.260 Base-Backbone interact. energy: -0.296 local terms energy: -79.775733 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -206.963284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.963284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.963284 (E_RNA) where: Base-Base interactions energy: -132.722 where: short stacking energy: -59.897 Base-Backbone interact. energy: -0.004 local terms energy: -74.237348 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -189.857541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.857541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.857541 (E_RNA) where: Base-Base interactions energy: -120.609 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.186 local terms energy: -69.062653 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -189.550598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.550598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.550598 (E_RNA) where: Base-Base interactions energy: -124.186 where: short stacking energy: -58.619 Base-Backbone interact. energy: -0.102 local terms energy: -65.262945 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -13.498 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: 317 Temperature: 1.100000 Total energy: -159.080207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.080207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.080207 (E_RNA) where: Base-Base interactions energy: -96.337 where: short stacking energy: -39.512 Base-Backbone interact. energy: -0.883 local terms energy: -61.860611 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -149.733475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.733475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.733475 (E_RNA) where: Base-Base interactions energy: -91.024 where: short stacking energy: -44.220 Base-Backbone interact. energy: -0.086 local terms energy: -58.624020 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -101.796626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.796626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.796626 (E_RNA) where: Base-Base interactions energy: -52.298 where: short stacking energy: -25.934 Base-Backbone interact. energy: -0.673 local terms energy: -48.826265 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: 0.103 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -86.483387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.483387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.483387 (E_RNA) where: Base-Base interactions energy: -39.356 where: short stacking energy: -26.061 Base-Backbone interact. energy: 0.619 local terms energy: -47.746960 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -9.466 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: 2.068 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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -80.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.179867 (E_RNA) where: Base-Base interactions energy: -34.239 where: short stacking energy: -32.240 Base-Backbone interact. energy: -0.043 local terms energy: -45.897370 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -71.615947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.615947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.615947 (E_RNA) where: Base-Base interactions energy: -26.548 where: short stacking energy: -25.508 Base-Backbone interact. energy: -1.046 local terms energy: -44.021522 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -205.042487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.042487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.042487 (E_RNA) where: Base-Base interactions energy: -128.521 where: short stacking energy: -63.236 Base-Backbone interact. energy: -0.076 local terms energy: -76.445126 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -199.263126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.263126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.263126 (E_RNA) where: Base-Base interactions energy: -125.205 where: short stacking energy: -57.280 Base-Backbone interact. energy: -0.108 local terms energy: -73.950804 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -214.731944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.731944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.731944 (E_RNA) where: Base-Base interactions energy: -138.123 where: short stacking energy: -66.985 Base-Backbone interact. energy: -0.029 local terms energy: -76.579873 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -191.965842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.965842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.965842 (E_RNA) where: Base-Base interactions energy: -123.922 where: short stacking energy: -55.141 Base-Backbone interact. energy: -0.582 local terms energy: -67.462581 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -158.000516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.000516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.000516 (E_RNA) where: Base-Base interactions energy: -93.631 where: short stacking energy: -53.402 Base-Backbone interact. energy: 0.954 local terms energy: -65.323684 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -167.824575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.824575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.824575 (E_RNA) where: Base-Base interactions energy: -102.598 where: short stacking energy: -50.285 Base-Backbone interact. energy: -0.025 local terms energy: -65.201483 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -112.328458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.328458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.328458 (E_RNA) where: Base-Base interactions energy: -61.587 where: short stacking energy: -27.116 Base-Backbone interact. energy: -0.089 local terms energy: -50.651770 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -104.517457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.517457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.517457 (E_RNA) where: Base-Base interactions energy: -58.872 where: short stacking energy: -43.441 Base-Backbone interact. energy: -0.179 local terms energy: -45.466572 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -10.425 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -5.683 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -73.483348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.483348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.483348 (E_RNA) where: Base-Base interactions energy: -18.175 where: short stacking energy: -18.175 Base-Backbone interact. energy: 1.788 local terms energy: -57.095766 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -83.864191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.864191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.864191 (E_RNA) where: Base-Base interactions energy: -35.757 where: short stacking energy: -23.319 Base-Backbone interact. energy: -0.362 local terms energy: -47.745615 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -1.804 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -214.004159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.004159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.004159 (E_RNA) where: Base-Base interactions energy: -143.459 where: short stacking energy: -69.983 Base-Backbone interact. energy: -1.281 local terms energy: -69.264459 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -202.418106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.418106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.418106 (E_RNA) where: Base-Base interactions energy: -131.340 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.422 local terms energy: -70.655889 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -203.229744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.229744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.229744 (E_RNA) where: Base-Base interactions energy: -136.598 where: short stacking energy: -62.537 Base-Backbone interact. energy: -0.161 local terms energy: -66.470050 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -200.702496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.702496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.702496 (E_RNA) where: Base-Base interactions energy: -132.559 where: short stacking energy: -58.834 Base-Backbone interact. energy: -0.081 local terms energy: -68.062442 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -153.456158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.456158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.456158 (E_RNA) where: Base-Base interactions energy: -85.480 where: short stacking energy: -48.390 Base-Backbone interact. energy: -0.004 local terms energy: -67.972522 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -183.958862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.958862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.958862 (E_RNA) where: Base-Base interactions energy: -123.489 where: short stacking energy: -51.014 Base-Backbone interact. energy: -0.476 local terms energy: -59.993607 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -15.905 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -117.747630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.747630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.747630 (E_RNA) where: Base-Base interactions energy: -71.078 where: short stacking energy: -37.377 Base-Backbone interact. energy: -0.318 local terms energy: -46.351522 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -3.093 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -103.405749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.405749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.405749 (E_RNA) where: Base-Base interactions energy: -44.604 where: short stacking energy: -37.700 Base-Backbone interact. energy: -0.158 local terms energy: -58.643664 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -81.766964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.766964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.766964 (E_RNA) where: Base-Base interactions energy: -30.383 where: short stacking energy: -30.383 Base-Backbone interact. energy: -0.062 local terms energy: -51.321917 where: bonds (distance) C4'-P energy: -5.462 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -77.083475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.083475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.083475 (E_RNA) where: Base-Base interactions energy: -32.094 where: short stacking energy: -27.651 Base-Backbone interact. energy: -0.321 local terms energy: -44.669062 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -212.390789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.390789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.390789 (E_RNA) where: Base-Base interactions energy: -137.837 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.079 local terms energy: -74.475517 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -19.214 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -206.159631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.159631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.159631 (E_RNA) where: Base-Base interactions energy: -138.088 where: short stacking energy: -57.579 Base-Backbone interact. energy: 0.316 local terms energy: -68.387028 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -198.289334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.289334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.289334 (E_RNA) where: Base-Base interactions energy: -124.539 where: short stacking energy: -58.922 Base-Backbone interact. energy: -0.111 local terms energy: -73.639450 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -18.867 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -206.651614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.651614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.651614 (E_RNA) where: Base-Base interactions energy: -132.496 where: short stacking energy: -57.501 Base-Backbone interact. energy: 0.046 local terms energy: -74.201327 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -19.797 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -189.302765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.302765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.302765 (E_RNA) where: Base-Base interactions energy: -122.113 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.054 local terms energy: -67.136268 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -145.456794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.456794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.456794 (E_RNA) where: Base-Base interactions energy: -87.358 where: short stacking energy: -49.059 Base-Backbone interact. energy: 0.398 local terms energy: -58.496878 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -3.646 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -101.679324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.679324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.679324 (E_RNA) where: Base-Base interactions energy: -41.992 where: short stacking energy: -36.064 Base-Backbone interact. energy: -0.204 local terms energy: -59.483603 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -11.632 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -79.984825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.984825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.984825 (E_RNA) where: Base-Base interactions energy: -31.336 where: short stacking energy: -31.336 Base-Backbone interact. energy: -0.331 local terms energy: -48.318753 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -83.178818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.178818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.178818 (E_RNA) where: Base-Base interactions energy: -33.201 where: short stacking energy: -28.287 Base-Backbone interact. energy: -0.557 local terms energy: -49.421028 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -79.110589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.110589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.110589 (E_RNA) where: Base-Base interactions energy: -28.413 where: short stacking energy: -26.187 Base-Backbone interact. energy: -0.087 local terms energy: -50.610781 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -212.609975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.609975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.609975 (E_RNA) where: Base-Base interactions energy: -140.723 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.067 local terms energy: -71.820484 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -9.547 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: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -209.145361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.145361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.145361 (E_RNA) where: Base-Base interactions energy: -135.249 where: short stacking energy: -57.138 Base-Backbone interact. energy: 0.446 local terms energy: -74.342817 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -205.054259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.054259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.054259 (E_RNA) where: Base-Base interactions energy: -135.502 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.002 local terms energy: -69.550833 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -201.728349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.728349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.728349 (E_RNA) where: Base-Base interactions energy: -133.185 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.147 local terms energy: -68.395974 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -168.616337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.616337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.616337 (E_RNA) where: Base-Base interactions energy: -99.754 where: short stacking energy: -54.934 Base-Backbone interact. energy: -0.229 local terms energy: -68.633491 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -13.473 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -96.315817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.315817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.315817 (E_RNA) where: Base-Base interactions energy: -41.003 where: short stacking energy: -36.990 Base-Backbone interact. energy: -0.788 local terms energy: -54.524049 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -89.430348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.430348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.430348 (E_RNA) where: Base-Base interactions energy: -37.362 where: short stacking energy: -37.362 Base-Backbone interact. energy: -0.188 local terms energy: -51.880123 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -81.848446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.848446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.848446 (E_RNA) where: Base-Base interactions energy: -40.484 where: short stacking energy: -28.912 Base-Backbone interact. energy: 1.270 local terms energy: -42.635044 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -2.009 tors. eta vs tors. theta energy: 0.006 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -74.967880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.967880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.967880 (E_RNA) where: Base-Base interactions energy: -32.223 where: short stacking energy: -26.548 Base-Backbone interact. energy: -0.879 local terms energy: -41.866157 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -75.775014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.775014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.775014 (E_RNA) where: Base-Base interactions energy: -23.461 where: short stacking energy: -23.461 Base-Backbone interact. energy: -0.725 local terms energy: -51.589056 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: 0.326 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -213.376157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.376157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.376157 (E_RNA) where: Base-Base interactions energy: -145.082 where: short stacking energy: -65.784 Base-Backbone interact. energy: 0.158 local terms energy: -68.451925 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -15.114 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -208.497032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.497032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.497032 (E_RNA) where: Base-Base interactions energy: -135.314 where: short stacking energy: -61.536 Base-Backbone interact. energy: -1.254 local terms energy: -71.929473 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -192.588175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.588175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.588175 (E_RNA) where: Base-Base interactions energy: -120.653 where: short stacking energy: -53.133 Base-Backbone interact. energy: -0.367 local terms energy: -71.568073 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -203.468797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.468797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.468797 (E_RNA) where: Base-Base interactions energy: -124.844 where: short stacking energy: -65.560 Base-Backbone interact. energy: -2.042 local terms energy: -76.583155 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -178.548971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.548971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.548971 (E_RNA) where: Base-Base interactions energy: -111.998 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.005 local terms energy: -66.546227 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -100.037517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.037517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.037517 (E_RNA) where: Base-Base interactions energy: -46.642 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.150 local terms energy: -53.245818 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -88.178525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.178525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.178525 (E_RNA) where: Base-Base interactions energy: -35.351 where: short stacking energy: -32.426 Base-Backbone interact. energy: 0.673 local terms energy: -53.500877 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -74.285519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.285519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.285519 (E_RNA) where: Base-Base interactions energy: -26.644 where: short stacking energy: -20.577 Base-Backbone interact. energy: -0.057 local terms energy: -47.585185 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -9.477 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: 1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -80.673478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.673478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.673478 (E_RNA) where: Base-Base interactions energy: -29.794 where: short stacking energy: -29.794 Base-Backbone interact. energy: -0.107 local terms energy: -50.772232 where: bonds (distance) C4'-P energy: -9.227 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -5.938 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: 322 Temperature: 1.350000 Total energy: -90.763126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.763126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.763126 (E_RNA) where: Base-Base interactions energy: -41.835 where: short stacking energy: -37.472 Base-Backbone interact. energy: -0.690 local terms energy: -48.237876 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -9.859 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -214.914117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.914117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.914117 (E_RNA) where: Base-Base interactions energy: -137.038 where: short stacking energy: -73.338 Base-Backbone interact. energy: 0.080 local terms energy: -77.956678 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -19.449 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -203.122570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.122570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.122570 (E_RNA) where: Base-Base interactions energy: -132.347 where: short stacking energy: -71.676 Base-Backbone interact. energy: -0.041 local terms energy: -70.734606 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -21.553 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -194.475943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.475943 (E_RNA) where: Base-Base interactions energy: -124.862 where: short stacking energy: -61.019 Base-Backbone interact. energy: 0.552 local terms energy: -70.165830 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -199.279764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.279764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.279764 (E_RNA) where: Base-Base interactions energy: -133.039 where: short stacking energy: -48.432 Base-Backbone interact. energy: -0.012 local terms energy: -66.228774 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -14.865 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -171.645955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.645955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.645955 (E_RNA) where: Base-Base interactions energy: -107.989 where: short stacking energy: -49.377 Base-Backbone interact. energy: -0.099 local terms energy: -63.557098 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -92.773272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.773272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.773272 (E_RNA) where: Base-Base interactions energy: -37.055 where: short stacking energy: -37.055 Base-Backbone interact. energy: -0.257 local terms energy: -55.461592 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -6.339 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -92.207247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.207247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.207247 (E_RNA) where: Base-Base interactions energy: -35.619 where: short stacking energy: -34.404 Base-Backbone interact. energy: -0.004 local terms energy: -56.583975 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -9.859 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -89.871835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.871835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.871835 (E_RNA) where: Base-Base interactions energy: -46.917 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.246 local terms energy: -42.709209 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: 0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -81.364226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.364226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.364226 (E_RNA) where: Base-Base interactions energy: -31.801 where: short stacking energy: -29.449 Base-Backbone interact. energy: -0.530 local terms energy: -49.034031 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -74.379672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.379672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.379672 (E_RNA) where: Base-Base interactions energy: -24.571 where: short stacking energy: -24.571 Base-Backbone interact. energy: -0.501 local terms energy: -49.307528 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -221.000875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.000875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.000875 (E_RNA) where: Base-Base interactions energy: -152.538 where: short stacking energy: -63.090 Base-Backbone interact. energy: 0.721 local terms energy: -69.183949 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -213.094787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.094787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.094787 (E_RNA) where: Base-Base interactions energy: -131.783 where: short stacking energy: -69.564 Base-Backbone interact. energy: -0.008 local terms energy: -81.303881 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -185.382206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.382206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.382206 (E_RNA) where: Base-Base interactions energy: -123.368 where: short stacking energy: -53.467 Base-Backbone interact. energy: -0.014 local terms energy: -62.000854 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -205.378997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.378997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.378997 (E_RNA) where: Base-Base interactions energy: -130.327 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.057 local terms energy: -74.994274 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -167.952985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.952985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.952985 (E_RNA) where: Base-Base interactions energy: -102.576 where: short stacking energy: -44.106 Base-Backbone interact. energy: -0.192 local terms energy: -65.185206 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -118.980943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.980943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.980943 (E_RNA) where: Base-Base interactions energy: -54.051 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.041 local terms energy: -64.888998 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -97.793743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.793743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.793743 (E_RNA) where: Base-Base interactions energy: -48.182 where: short stacking energy: -33.001 Base-Backbone interact. energy: 1.782 local terms energy: -51.394284 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -9.479 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -3.873 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: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -93.886821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.886821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.886821 (E_RNA) where: Base-Base interactions energy: -45.765 where: short stacking energy: -25.146 Base-Backbone interact. energy: -0.164 local terms energy: -47.958140 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -80.057845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.057845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.057845 (E_RNA) where: Base-Base interactions energy: -33.993 where: short stacking energy: -29.689 Base-Backbone interact. energy: -0.402 local terms energy: -45.662555 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -77.343600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.343600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.343600 (E_RNA) where: Base-Base interactions energy: -33.048 where: short stacking energy: -24.344 Base-Backbone interact. energy: 0.180 local terms energy: -44.475431 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: 0.732 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -217.918654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.918654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.918654 (E_RNA) where: Base-Base interactions energy: -140.684 where: short stacking energy: -61.407 Base-Backbone interact. energy: -0.117 local terms energy: -77.118159 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -200.216779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.216779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.216779 (E_RNA) where: Base-Base interactions energy: -132.460 where: short stacking energy: -49.129 Base-Backbone interact. energy: -0.532 local terms energy: -67.224157 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -180.347772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.347772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.347772 (E_RNA) where: Base-Base interactions energy: -114.181 where: short stacking energy: -62.766 Base-Backbone interact. energy: -0.671 local terms energy: -65.495180 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -191.099082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.099082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.099082 (E_RNA) where: Base-Base interactions energy: -122.848 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.019 local terms energy: -68.231596 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -158.044798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.044798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.044798 (E_RNA) where: Base-Base interactions energy: -106.883 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.389 local terms energy: -50.772225 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -107.563413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.563413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.563413 (E_RNA) where: Base-Base interactions energy: -52.478 where: short stacking energy: -38.553 Base-Backbone interact. energy: -0.047 local terms energy: -55.038311 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -108.405788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.405788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.405788 (E_RNA) where: Base-Base interactions energy: -46.541 where: short stacking energy: -46.541 Base-Backbone interact. energy: -0.031 local terms energy: -61.833540 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -12.801 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: 325 Temperature: 1.250000 Total energy: -86.914521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.914521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.914521 (E_RNA) where: Base-Base interactions energy: -38.684 where: short stacking energy: -33.868 Base-Backbone interact. energy: -0.525 local terms energy: -47.705401 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -75.569605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.569605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.569605 (E_RNA) where: Base-Base interactions energy: -19.309 where: short stacking energy: -15.588 Base-Backbone interact. energy: -0.147 local terms energy: -56.114009 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -76.582055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.582055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.582055 (E_RNA) where: Base-Base interactions energy: -24.967 where: short stacking energy: -24.967 Base-Backbone interact. energy: -0.417 local terms energy: -51.197502 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -4.070 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -206.320747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.320747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.320747 (E_RNA) where: Base-Base interactions energy: -136.969 where: short stacking energy: -60.020 Base-Backbone interact. energy: -0.023 local terms energy: -69.328403 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -15.498 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -206.995745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.995745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.995745 (E_RNA) where: Base-Base interactions energy: -137.274 where: short stacking energy: -68.442 Base-Backbone interact. energy: -0.320 local terms energy: -69.401637 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -16.033 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -202.990359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.990359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.990359 (E_RNA) where: Base-Base interactions energy: -131.242 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.007 local terms energy: -71.740784 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -15.442 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -172.088698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.088698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.088698 (E_RNA) where: Base-Base interactions energy: -115.053 where: short stacking energy: -48.708 Base-Backbone interact. energy: -0.054 local terms energy: -56.982415 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -176.823324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.823324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.823324 (E_RNA) where: Base-Base interactions energy: -108.751 where: short stacking energy: -46.782 Base-Backbone interact. energy: -0.478 local terms energy: -67.594788 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -14.506 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: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -90.683464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.683464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.683464 (E_RNA) where: Base-Base interactions energy: -38.492 where: short stacking energy: -30.499 Base-Backbone interact. energy: -0.054 local terms energy: -52.137531 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -93.904946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.904946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.904946 (E_RNA) where: Base-Base interactions energy: -38.990 where: short stacking energy: -38.990 Base-Backbone interact. energy: -0.058 local terms energy: -54.857440 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -90.456539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.456539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.456539 (E_RNA) where: Base-Base interactions energy: -49.929 where: short stacking energy: -29.891 Base-Backbone interact. energy: -0.329 local terms energy: -40.198461 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -95.128220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.128220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.128220 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -30.158 Base-Backbone interact. energy: -0.014 local terms energy: -54.183282 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -74.418144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.418144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.418144 (E_RNA) where: Base-Base interactions energy: -32.991 where: short stacking energy: -28.470 Base-Backbone interact. energy: -0.113 local terms energy: -41.314389 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: 0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -214.910633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.910633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.910633 (E_RNA) where: Base-Base interactions energy: -146.501 where: short stacking energy: -68.013 Base-Backbone interact. energy: -0.257 local terms energy: -68.152118 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -206.738344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.738344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.738344 (E_RNA) where: Base-Base interactions energy: -133.224 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.075 local terms energy: -73.439502 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -205.638151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.638151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.638151 (E_RNA) where: Base-Base interactions energy: -141.554 where: short stacking energy: -69.035 Base-Backbone interact. energy: -0.168 local terms energy: -63.916401 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -0.531 tors. eta vs tors. theta energy: -18.120 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -186.961255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.961255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961255 (E_RNA) where: Base-Base interactions energy: -115.064 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.152 local terms energy: -71.745775 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -15.189 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -126.443334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.443334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.443334 (E_RNA) where: Base-Base interactions energy: -62.891 where: short stacking energy: -32.775 Base-Backbone interact. energy: -0.843 local terms energy: -62.709838 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -101.930868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.930868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.930868 (E_RNA) where: Base-Base interactions energy: -43.926 where: short stacking energy: -42.351 Base-Backbone interact. energy: 1.374 local terms energy: -59.378776 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -96.204541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.204541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.204541 (E_RNA) where: Base-Base interactions energy: -41.527 where: short stacking energy: -41.527 Base-Backbone interact. energy: -0.019 local terms energy: -54.658348 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -81.688499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.688499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.688499 (E_RNA) where: Base-Base interactions energy: -36.437 where: short stacking energy: -23.908 Base-Backbone interact. energy: -0.213 local terms energy: -45.038259 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: 5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -107.170633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.170633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.170633 (E_RNA) where: Base-Base interactions energy: -58.636 where: short stacking energy: -37.261 Base-Backbone interact. energy: -0.002 local terms energy: -48.532692 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -74.984402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.984402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.984402 (E_RNA) where: Base-Base interactions energy: -27.310 where: short stacking energy: -19.924 Base-Backbone interact. energy: -0.012 local terms energy: -47.661914 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -207.376078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.376078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.376078 (E_RNA) where: Base-Base interactions energy: -129.835 where: short stacking energy: -59.781 Base-Backbone interact. energy: -0.531 local terms energy: -77.010038 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -18.243 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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -213.736851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.736851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.736851 (E_RNA) where: Base-Base interactions energy: -149.693 where: short stacking energy: -61.493 Base-Backbone interact. energy: -0.106 local terms energy: -63.938462 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -15.629 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -202.800961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.800961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.800961 (E_RNA) where: Base-Base interactions energy: -127.018 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.907 local terms energy: -74.875666 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -19.388 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: 328 Temperature: 1.050000 Total energy: -198.272858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.272858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.272858 (E_RNA) where: Base-Base interactions energy: -120.966 where: short stacking energy: -49.427 Base-Backbone interact. energy: -0.207 local terms energy: -77.099966 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -19.265 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -122.155924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.155924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.155924 (E_RNA) where: Base-Base interactions energy: -56.266 where: short stacking energy: -44.136 Base-Backbone interact. energy: -0.127 local terms energy: -65.762966 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -142.635699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.635699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.635699 (E_RNA) where: Base-Base interactions energy: -78.442 where: short stacking energy: -46.936 Base-Backbone interact. energy: -0.134 local terms energy: -64.059249 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -90.999712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.999712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.999712 (E_RNA) where: Base-Base interactions energy: -35.010 where: short stacking energy: -29.024 Base-Backbone interact. energy: -0.038 local terms energy: -55.951962 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -95.368524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.368524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.368524 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -40.889 Base-Backbone interact. energy: -0.192 local terms energy: -54.287155 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -88.878306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.878306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.878306 (E_RNA) where: Base-Base interactions energy: -41.187 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.057 local terms energy: -47.634303 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -2.134 tors. eta vs tors. theta energy: -3.316 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -70.717117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.717117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.717117 (E_RNA) where: Base-Base interactions energy: -26.257 where: short stacking energy: -19.203 Base-Backbone interact. energy: 0.995 local terms energy: -45.454726 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -202.500757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.500757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.500757 (E_RNA) where: Base-Base interactions energy: -130.121 where: short stacking energy: -58.555 Base-Backbone interact. energy: -0.022 local terms energy: -72.358436 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -207.292966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.292966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.292966 (E_RNA) where: Base-Base interactions energy: -129.431 where: short stacking energy: -61.969 Base-Backbone interact. energy: -0.005 local terms energy: -77.857625 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -19.208 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -198.402886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.402886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.402886 (E_RNA) where: Base-Base interactions energy: -122.915 where: short stacking energy: -59.719 Base-Backbone interact. energy: -0.875 local terms energy: -74.613382 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -199.854700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.854700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.854700 (E_RNA) where: Base-Base interactions energy: -137.516 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.299 local terms energy: -62.040167 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -15.549 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -132.262127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.262127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.262127 (E_RNA) where: Base-Base interactions energy: -72.320 where: short stacking energy: -47.097 Base-Backbone interact. energy: -0.011 local terms energy: -59.931851 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -141.043384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.043384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.043384 (E_RNA) where: Base-Base interactions energy: -90.405 where: short stacking energy: -44.166 Base-Backbone interact. energy: -0.146 local terms energy: -50.491801 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -86.965864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.965864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.965864 (E_RNA) where: Base-Base interactions energy: -41.279 where: short stacking energy: -35.532 Base-Backbone interact. energy: 1.924 local terms energy: -47.610920 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -80.291568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.291568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.291568 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -33.670 Base-Backbone interact. energy: 0.315 local terms energy: -42.118855 where: bonds (distance) C4'-P energy: -6.667 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -1.592 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -77.746427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.746427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.746427 (E_RNA) where: Base-Base interactions energy: -30.793 where: short stacking energy: -29.996 Base-Backbone interact. energy: 0.617 local terms energy: -47.570538 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -77.447822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.447822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.447822 (E_RNA) where: Base-Base interactions energy: -26.899 where: short stacking energy: -27.199 Base-Backbone interact. energy: -1.640 local terms energy: -48.909539 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -217.512489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.512489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.512489 (E_RNA) where: Base-Base interactions energy: -139.268 where: short stacking energy: -68.779 Base-Backbone interact. energy: -0.434 local terms energy: -77.810500 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -204.925888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.925888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.925888 (E_RNA) where: Base-Base interactions energy: -134.058 where: short stacking energy: -61.608 Base-Backbone interact. energy: 1.078 local terms energy: -71.945497 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -200.503934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.503934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.503934 (E_RNA) where: Base-Base interactions energy: -140.473 where: short stacking energy: -59.705 Base-Backbone interact. energy: 0.712 local terms energy: -60.742440 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -12.322 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: 330 Temperature: 1.050000 Total energy: -178.240882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.240882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.240882 (E_RNA) where: Base-Base interactions energy: -102.093 where: short stacking energy: -51.791 Base-Backbone interact. energy: -0.187 local terms energy: -75.961229 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -17.019 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -155.247833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.247833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.247833 (E_RNA) where: Base-Base interactions energy: -89.412 where: short stacking energy: -48.698 Base-Backbone interact. energy: 0.414 local terms energy: -66.250357 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -122.277698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.277698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.277698 (E_RNA) where: Base-Base interactions energy: -65.048 where: short stacking energy: -46.115 Base-Backbone interact. energy: 0.607 local terms energy: -57.836705 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -10.446 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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -102.792235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.792235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.792235 (E_RNA) where: Base-Base interactions energy: -41.896 where: short stacking energy: -41.606 Base-Backbone interact. energy: -0.196 local terms energy: -60.699776 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -10.575 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -82.764211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.764211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.764211 (E_RNA) where: Base-Base interactions energy: -29.857 where: short stacking energy: -21.371 Base-Backbone interact. energy: -0.344 local terms energy: -52.562963 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -1.643 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -98.833347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.833347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.833347 (E_RNA) where: Base-Base interactions energy: -52.050 where: short stacking energy: -26.192 Base-Backbone interact. energy: -2.552 local terms energy: -44.230981 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -10.653 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: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -91.722640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.722640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.722640 (E_RNA) where: Base-Base interactions energy: -41.275 where: short stacking energy: -41.275 Base-Backbone interact. energy: 0.119 local terms energy: -50.566199 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -213.627560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.627560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.627560 (E_RNA) where: Base-Base interactions energy: -144.043 where: short stacking energy: -66.139 Base-Backbone interact. energy: -0.455 local terms energy: -69.130092 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -16.148 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -205.844645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.844645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.844645 (E_RNA) where: Base-Base interactions energy: -137.463 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.151 local terms energy: -68.230392 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -208.702419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.702419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.702419 (E_RNA) where: Base-Base interactions energy: -132.628 where: short stacking energy: -63.396 Base-Backbone interact. energy: -1.392 local terms energy: -74.682389 where: bonds (distance) C4'-P energy: -7.954 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -20.962 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: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -184.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.783911 (E_RNA) where: Base-Base interactions energy: -113.343 where: short stacking energy: -64.455 Base-Backbone interact. energy: -0.254 local terms energy: -71.186784 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -171.047571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.047571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.047571 (E_RNA) where: Base-Base interactions energy: -108.341 where: short stacking energy: -48.623 Base-Backbone interact. energy: -0.005 local terms energy: -62.701076 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -12.336 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -86.959000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.959000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.959000 (E_RNA) where: Base-Base interactions energy: -31.395 where: short stacking energy: -27.005 Base-Backbone interact. energy: -0.468 local terms energy: -55.095903 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -161.428885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.428885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.428885 (E_RNA) where: Base-Base interactions energy: -104.016 where: short stacking energy: -50.454 Base-Backbone interact. energy: -0.036 local terms energy: -57.376637 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -7.282 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -117.465073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.465073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.465073 (E_RNA) where: Base-Base interactions energy: -70.185 where: short stacking energy: -35.316 Base-Backbone interact. energy: -0.788 local terms energy: -46.492061 where: bonds (distance) C4'-P energy: -8.278 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -2.386 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: 331 Temperature: 1.300000 Total energy: -78.335687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.335687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.335687 (E_RNA) where: Base-Base interactions energy: -26.729 where: short stacking energy: -25.677 Base-Backbone interact. energy: -0.098 local terms energy: -51.509142 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -3.936 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -84.514173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.514173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.514173 (E_RNA) where: Base-Base interactions energy: -36.506 where: short stacking energy: -25.143 Base-Backbone interact. energy: -1.208 local terms energy: -46.800364 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: 0.042 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -222.618475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.618475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.618475 (E_RNA) where: Base-Base interactions energy: -145.533 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.077 local terms energy: -77.007670 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -16.710 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -214.207830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.207830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.207830 (E_RNA) where: Base-Base interactions energy: -136.278 where: short stacking energy: -62.398 Base-Backbone interact. energy: -0.005 local terms energy: -77.924596 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -195.639944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.639944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.639944 (E_RNA) where: Base-Base interactions energy: -127.168 where: short stacking energy: -60.424 Base-Backbone interact. energy: -0.133 local terms energy: -68.338894 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -164.121489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.121489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.121489 (E_RNA) where: Base-Base interactions energy: -100.251 where: short stacking energy: -53.584 Base-Backbone interact. energy: -0.779 local terms energy: -63.091933 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -168.159889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.159889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.159889 (E_RNA) where: Base-Base interactions energy: -111.507 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.440 local terms energy: -56.213207 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -12.546 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -92.410746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.410746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.410746 (E_RNA) where: Base-Base interactions energy: -32.584 where: short stacking energy: -32.399 Base-Backbone interact. energy: 0.538 local terms energy: -60.365516 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -145.679420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.679420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.679420 (E_RNA) where: Base-Base interactions energy: -87.641 where: short stacking energy: -46.985 Base-Backbone interact. energy: 2.007 local terms energy: -60.045288 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -85.723641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.723641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.723641 (E_RNA) where: Base-Base interactions energy: -34.740 where: short stacking energy: -34.740 Base-Backbone interact. energy: -0.197 local terms energy: -50.786644 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -98.970157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.970157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.970157 (E_RNA) where: Base-Base interactions energy: -41.613 where: short stacking energy: -40.787 Base-Backbone interact. energy: -0.019 local terms energy: -57.338665 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -10.045 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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -83.170369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.170369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.170369 (E_RNA) where: Base-Base interactions energy: -30.745 where: short stacking energy: -27.740 Base-Backbone interact. energy: -0.212 local terms energy: -52.213677 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -220.816302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.816302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.816302 (E_RNA) where: Base-Base interactions energy: -140.144 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.304 local terms energy: -80.368743 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -20.290 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -211.171882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.171882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.171882 (E_RNA) where: Base-Base interactions energy: -140.692 where: short stacking energy: -61.280 Base-Backbone interact. energy: -0.131 local terms energy: -70.349082 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -192.749141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.749141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.749141 (E_RNA) where: Base-Base interactions energy: -125.903 where: short stacking energy: -62.319 Base-Backbone interact. energy: -0.607 local terms energy: -66.238576 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -17.278 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: 333 Temperature: 1.050000 Total energy: -167.123173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.123173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.123173 (E_RNA) where: Base-Base interactions energy: -98.173 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.855 local terms energy: -68.094740 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -174.650825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.650825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.650825 (E_RNA) where: Base-Base interactions energy: -100.998 where: short stacking energy: -56.246 Base-Backbone interact. energy: -0.001 local terms energy: -73.652163 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -128.722665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.722665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.722665 (E_RNA) where: Base-Base interactions energy: -77.887 where: short stacking energy: -36.729 Base-Backbone interact. energy: -0.093 local terms energy: -50.743329 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -3.104 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: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -80.360941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.360941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.360941 (E_RNA) where: Base-Base interactions energy: -32.110 where: short stacking energy: -32.110 Base-Backbone interact. energy: -0.141 local terms energy: -48.110035 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -8.688 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -86.749573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.749573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.749573 (E_RNA) where: Base-Base interactions energy: -36.707 where: short stacking energy: -22.869 Base-Backbone interact. energy: -0.139 local terms energy: -49.903328 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -80.048870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.048870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.048870 (E_RNA) where: Base-Base interactions energy: -28.961 where: short stacking energy: -27.439 Base-Backbone interact. energy: -0.075 local terms energy: -51.012517 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -74.607055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.607055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.607055 (E_RNA) where: Base-Base interactions energy: -32.630 where: short stacking energy: -32.630 Base-Backbone interact. energy: 1.191 local terms energy: -43.168062 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -215.397438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.397438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.397438 (E_RNA) where: Base-Base interactions energy: -150.679 where: short stacking energy: -68.407 Base-Backbone interact. energy: -0.046 local terms energy: -64.672608 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -19.771 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: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -200.020382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.020382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.020382 (E_RNA) where: Base-Base interactions energy: -129.553 where: short stacking energy: -60.556 Base-Backbone interact. energy: -0.002 local terms energy: -70.464613 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -18.879 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -189.699717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.699717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.699717 (E_RNA) where: Base-Base interactions energy: -124.564 where: short stacking energy: -57.327 Base-Backbone interact. energy: -0.087 local terms energy: -65.048018 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -194.961782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.961782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.961782 (E_RNA) where: Base-Base interactions energy: -123.460 where: short stacking energy: -59.241 Base-Backbone interact. energy: -0.199 local terms energy: -71.303362 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -174.571196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.571196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.571196 (E_RNA) where: Base-Base interactions energy: -106.952 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.582 local terms energy: -67.037466 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -163.073313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.073313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.073313 (E_RNA) where: Base-Base interactions energy: -97.694 where: short stacking energy: -34.080 Base-Backbone interact. energy: -0.442 local terms energy: -64.936861 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -12.030 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -88.373856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.373856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.373856 (E_RNA) where: Base-Base interactions energy: -33.119 where: short stacking energy: -30.950 Base-Backbone interact. energy: -0.119 local terms energy: -55.135441 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -87.196658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.196658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.196658 (E_RNA) where: Base-Base interactions energy: -32.797 where: short stacking energy: -32.667 Base-Backbone interact. energy: -0.006 local terms energy: -54.393432 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -97.212825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.212825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.212825 (E_RNA) where: Base-Base interactions energy: -42.853 where: short stacking energy: -31.568 Base-Backbone interact. energy: -0.105 local terms energy: -54.254903 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -79.123606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123606 (E_RNA) where: Base-Base interactions energy: -28.721 where: short stacking energy: -20.933 Base-Backbone interact. energy: -0.304 local terms energy: -50.099240 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: 2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -223.009040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.009040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.009040 (E_RNA) where: Base-Base interactions energy: -145.575 where: short stacking energy: -66.585 Base-Backbone interact. energy: -0.016 local terms energy: -77.418603 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -208.788491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.788491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.788491 (E_RNA) where: Base-Base interactions energy: -135.059 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.004 local terms energy: -73.726339 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -168.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.572454 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -41.203 Base-Backbone interact. energy: -0.685 local terms energy: -60.763023 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -189.585901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.585901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.585901 (E_RNA) where: Base-Base interactions energy: -112.619 where: short stacking energy: -58.745 Base-Backbone interact. energy: -0.599 local terms energy: -76.367628 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -187.444501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.444501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.444501 (E_RNA) where: Base-Base interactions energy: -127.775 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.729 local terms energy: -58.941104 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -161.409117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.409117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.409117 (E_RNA) where: Base-Base interactions energy: -95.567 where: short stacking energy: -38.884 Base-Backbone interact. energy: -0.241 local terms energy: -65.600873 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -9.613 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -100.122830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.122830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.122830 (E_RNA) where: Base-Base interactions energy: -38.763 where: short stacking energy: -38.763 Base-Backbone interact. energy: -0.030 local terms energy: -61.329775 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -88.168980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.168980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.168980 (E_RNA) where: Base-Base interactions energy: -31.577 where: short stacking energy: -27.532 Base-Backbone interact. energy: -0.310 local terms energy: -56.282270 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -3.858 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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -77.325205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.325205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.325205 (E_RNA) where: Base-Base interactions energy: -26.316 where: short stacking energy: -19.479 Base-Backbone interact. energy: -0.027 local terms energy: -50.981590 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -71.267096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.267096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.267096 (E_RNA) where: Base-Base interactions energy: -26.821 where: short stacking energy: -23.729 Base-Backbone interact. energy: -0.095 local terms energy: -44.351312 where: bonds (distance) C4'-P energy: -6.087 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -2.225 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: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -215.031482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.031482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.031482 (E_RNA) where: Base-Base interactions energy: -142.732 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.396 local terms energy: -71.903020 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -17.726 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -204.224262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.224262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.224262 (E_RNA) where: Base-Base interactions energy: -131.359 where: short stacking energy: -69.733 Base-Backbone interact. energy: 0.968 local terms energy: -73.833576 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -174.208731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.208731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.208731 (E_RNA) where: Base-Base interactions energy: -104.930 where: short stacking energy: -55.681 Base-Backbone interact. energy: 0.042 local terms energy: -69.320807 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -176.664384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.664384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.664384 (E_RNA) where: Base-Base interactions energy: -113.365 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.280 local terms energy: -63.018861 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -179.453651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.453651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.453651 (E_RNA) where: Base-Base interactions energy: -119.189 where: short stacking energy: -60.911 Base-Backbone interact. energy: -0.109 local terms energy: -60.154900 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -191.670553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.670553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.670553 (E_RNA) where: Base-Base interactions energy: -120.519 where: short stacking energy: -57.161 Base-Backbone interact. energy: -0.091 local terms energy: -71.059911 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -100.201967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.201967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.201967 (E_RNA) where: Base-Base interactions energy: -41.805 where: short stacking energy: -39.674 Base-Backbone interact. energy: 0.655 local terms energy: -59.052155 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -84.244342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.244342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.244342 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -27.115 Base-Backbone interact. energy: -0.297 local terms energy: -43.973844 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: 2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -74.581479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.581479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.581479 (E_RNA) where: Base-Base interactions energy: -26.618 where: short stacking energy: -15.268 Base-Backbone interact. energy: 2.096 local terms energy: -50.059829 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: 3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -95.040732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.040732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.040732 (E_RNA) where: Base-Base interactions energy: -27.939 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.069 local terms energy: -67.032198 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -215.278872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.278872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.278872 (E_RNA) where: Base-Base interactions energy: -143.971 where: short stacking energy: -54.898 Base-Backbone interact. energy: 1.292 local terms energy: -72.600543 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -192.600174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.600174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.600174 (E_RNA) where: Base-Base interactions energy: -115.420 where: short stacking energy: -68.703 Base-Backbone interact. energy: -0.004 local terms energy: -77.175699 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -189.592937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.592937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.592937 (E_RNA) where: Base-Base interactions energy: -120.913 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.297 local terms energy: -68.383134 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -10.689 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -186.635862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.635862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.635862 (E_RNA) where: Base-Base interactions energy: -118.055 where: short stacking energy: -59.606 Base-Backbone interact. energy: -0.061 local terms energy: -68.519437 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -17.125 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -187.819302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.819302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.819302 (E_RNA) where: Base-Base interactions energy: -120.342 where: short stacking energy: -61.328 Base-Backbone interact. energy: -0.167 local terms energy: -67.309911 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -9.220 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -177.499049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.499049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.499049 (E_RNA) where: Base-Base interactions energy: -112.348 where: short stacking energy: -56.445 Base-Backbone interact. energy: -0.248 local terms energy: -64.902912 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -15.280 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -94.055893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.055893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.055893 (E_RNA) where: Base-Base interactions energy: -38.178 where: short stacking energy: -34.677 Base-Backbone interact. energy: 0.290 local terms energy: -56.167883 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -91.099323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.099323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.099323 (E_RNA) where: Base-Base interactions energy: -36.235 where: short stacking energy: -22.396 Base-Backbone interact. energy: -0.264 local terms energy: -54.600140 where: bonds (distance) C4'-P energy: -10.030 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -87.523730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.523730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.523730 (E_RNA) where: Base-Base interactions energy: -29.760 where: short stacking energy: -23.018 Base-Backbone interact. energy: -0.095 local terms energy: -57.669246 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -84.643894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.643894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.643894 (E_RNA) where: Base-Base interactions energy: -31.165 where: short stacking energy: -20.506 Base-Backbone interact. energy: -0.007 local terms energy: -53.472379 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -226.631606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.631606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.631606 (E_RNA) where: Base-Base interactions energy: -155.124 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.079 local terms energy: -71.429196 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -19.540 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: 338 Temperature: 0.950000 Total energy: -183.917949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.917949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.917949 (E_RNA) where: Base-Base interactions energy: -114.955 where: short stacking energy: -55.868 Base-Backbone interact. energy: -0.516 local terms energy: -68.446459 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -205.808588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.808588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.808588 (E_RNA) where: Base-Base interactions energy: -132.255 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.012 local terms energy: -73.540910 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -184.247060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.247060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.247060 (E_RNA) where: Base-Base interactions energy: -119.914 where: short stacking energy: -61.105 Base-Backbone interact. energy: 0.011 local terms energy: -64.343807 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -171.341953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.341953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.341953 (E_RNA) where: Base-Base interactions energy: -110.565 where: short stacking energy: -47.083 Base-Backbone interact. energy: 0.193 local terms energy: -60.969163 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -9.944 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: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -166.208898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.208898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.208898 (E_RNA) where: Base-Base interactions energy: -106.723 where: short stacking energy: -54.146 Base-Backbone interact. energy: -0.006 local terms energy: -59.479537 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -9.620 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -14.380 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -87.696162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.696162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.696162 (E_RNA) where: Base-Base interactions energy: -33.382 where: short stacking energy: -33.382 Base-Backbone interact. energy: -0.619 local terms energy: -53.694253 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -5.194 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -86.558190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.558190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.558190 (E_RNA) where: Base-Base interactions energy: -45.105 where: short stacking energy: -36.494 Base-Backbone interact. energy: -0.270 local terms energy: -41.183808 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -5.746 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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -87.201220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.201220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.201220 (E_RNA) where: Base-Base interactions energy: -36.868 where: short stacking energy: -31.346 Base-Backbone interact. energy: 0.492 local terms energy: -50.825000 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -84.614634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.614634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.614634 (E_RNA) where: Base-Base interactions energy: -26.340 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.001 local terms energy: -58.274136 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -5.858 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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -222.078993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.078993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.078993 (E_RNA) where: Base-Base interactions energy: -149.605 where: short stacking energy: -66.518 Base-Backbone interact. energy: -0.126 local terms energy: -72.348113 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -20.056 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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -210.149391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.149391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.149391 (E_RNA) where: Base-Base interactions energy: -132.468 where: short stacking energy: -67.762 Base-Backbone interact. energy: -0.001 local terms energy: -77.680164 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -169.317642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.317642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.317642 (E_RNA) where: Base-Base interactions energy: -103.279 where: short stacking energy: -48.834 Base-Backbone interact. energy: 1.694 local terms energy: -67.732731 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -156.074055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.074055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.074055 (E_RNA) where: Base-Base interactions energy: -91.289 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.009 local terms energy: -64.776308 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -9.880 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: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -171.187880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.187880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.187880 (E_RNA) where: Base-Base interactions energy: -109.109 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.028 local terms energy: -62.050874 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -151.320788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.320788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.320788 (E_RNA) where: Base-Base interactions energy: -81.750 where: short stacking energy: -48.944 Base-Backbone interact. energy: -0.040 local terms energy: -69.531385 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -13.218 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -87.874370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.874370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.874370 (E_RNA) where: Base-Base interactions energy: -29.215 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.004 local terms energy: -58.655294 where: bonds (distance) C4'-P energy: -10.211 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -86.952566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.952566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.952566 (E_RNA) where: Base-Base interactions energy: -32.641 where: short stacking energy: -32.145 Base-Backbone interact. energy: -0.673 local terms energy: -53.638369 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -81.575764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.575764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.575764 (E_RNA) where: Base-Base interactions energy: -32.169 where: short stacking energy: -32.169 Base-Backbone interact. energy: -0.029 local terms energy: -49.377416 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -6.057 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -73.135585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.135585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.135585 (E_RNA) where: Base-Base interactions energy: -20.676 where: short stacking energy: -15.390 Base-Backbone interact. energy: 0.651 local terms energy: -53.110212 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -4.577 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -214.076647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.076647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.076647 (E_RNA) where: Base-Base interactions energy: -138.870 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.054 local terms energy: -75.152670 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -4.721 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: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -221.946214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.946214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.946214 (E_RNA) where: Base-Base interactions energy: -148.315 where: short stacking energy: -67.066 Base-Backbone interact. energy: -0.042 local terms energy: -73.589544 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -20.832 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: 340 Temperature: 1.000000 Total energy: -188.393192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.393192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.393192 (E_RNA) where: Base-Base interactions energy: -115.804 where: short stacking energy: -54.372 Base-Backbone interact. energy: -0.603 local terms energy: -71.985515 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -18.457 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: 340 Temperature: 1.050000 Total energy: -185.442838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.442838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.442838 (E_RNA) where: Base-Base interactions energy: -119.361 where: short stacking energy: -53.976 Base-Backbone interact. energy: 1.514 local terms energy: -67.595755 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -174.135004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.135004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.135004 (E_RNA) where: Base-Base interactions energy: -105.036 where: short stacking energy: -51.943 Base-Backbone interact. energy: -0.530 local terms energy: -68.568980 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -13.571 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -159.458526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.458526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.458526 (E_RNA) where: Base-Base interactions energy: -105.199 where: short stacking energy: -47.388 Base-Backbone interact. energy: -0.106 local terms energy: -54.153198 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -102.048878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.048878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.048878 (E_RNA) where: Base-Base interactions energy: -41.250 where: short stacking energy: -33.123 Base-Backbone interact. energy: -0.002 local terms energy: -60.796297 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -9.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -97.251581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.251581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.251581 (E_RNA) where: Base-Base interactions energy: -37.809 where: short stacking energy: -37.809 Base-Backbone interact. energy: -0.008 local terms energy: -59.434339 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -79.575487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.575487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.575487 (E_RNA) where: Base-Base interactions energy: -24.078 where: short stacking energy: -22.918 Base-Backbone interact. energy: 0.816 local terms energy: -56.314032 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -79.625290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.625290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.625290 (E_RNA) where: Base-Base interactions energy: -31.663 where: short stacking energy: -17.011 Base-Backbone interact. energy: 0.802 local terms energy: -48.764197 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -211.787365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.787365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.787365 (E_RNA) where: Base-Base interactions energy: -134.495 where: short stacking energy: -63.342 Base-Backbone interact. energy: -0.033 local terms energy: -77.259802 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -206.458890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.458890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.458890 (E_RNA) where: Base-Base interactions energy: -131.369 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.088 local terms energy: -75.001579 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -184.811395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.811395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.811395 (E_RNA) where: Base-Base interactions energy: -110.830 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.005 local terms energy: -73.976943 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -192.309950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.309950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.309950 (E_RNA) where: Base-Base interactions energy: -120.460 where: short stacking energy: -59.498 Base-Backbone interact. energy: -0.012 local terms energy: -71.838119 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -16.050 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -183.911322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.911322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.911322 (E_RNA) where: Base-Base interactions energy: -119.549 where: short stacking energy: -54.942 Base-Backbone interact. energy: -0.007 local terms energy: -64.355338 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -160.009620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.009620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.009620 (E_RNA) where: Base-Base interactions energy: -97.808 where: short stacking energy: -47.108 Base-Backbone interact. energy: 0.586 local terms energy: -62.787615 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -12.623 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: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -93.635158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.635158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.635158 (E_RNA) where: Base-Base interactions energy: -46.825 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.238 local terms energy: -46.571794 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: 3.802 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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -93.469938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.469938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.469938 (E_RNA) where: Base-Base interactions energy: -43.502 where: short stacking energy: -39.347 Base-Backbone interact. energy: -0.151 local terms energy: -49.817670 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -85.979998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.979998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.979998 (E_RNA) where: Base-Base interactions energy: -35.493 where: short stacking energy: -35.493 Base-Backbone interact. energy: -0.182 local terms energy: -50.305809 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -70.612759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.612759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.612759 (E_RNA) where: Base-Base interactions energy: -26.173 where: short stacking energy: -26.773 Base-Backbone interact. energy: 1.525 local terms energy: -45.964263 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -210.518572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.518572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.518572 (E_RNA) where: Base-Base interactions energy: -129.916 where: short stacking energy: -63.811 Base-Backbone interact. energy: -0.095 local terms energy: -80.506836 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -210.868969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.868969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.868969 (E_RNA) where: Base-Base interactions energy: -134.545 where: short stacking energy: -66.416 Base-Backbone interact. energy: -0.026 local terms energy: -76.297102 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -18.677 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -205.855923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.855923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.855923 (E_RNA) where: Base-Base interactions energy: -136.783 where: short stacking energy: -55.758 Base-Backbone interact. energy: -0.143 local terms energy: -68.930176 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -16.316 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -168.592456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.592456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.592456 (E_RNA) where: Base-Base interactions energy: -107.169 where: short stacking energy: -57.581 Base-Backbone interact. energy: -1.068 local terms energy: -60.354650 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -10.449 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -16.637 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: 342 Temperature: 1.100000 Total energy: -168.988748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.988748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.988748 (E_RNA) where: Base-Base interactions energy: -101.604 where: short stacking energy: -50.477 Base-Backbone interact. energy: -0.027 local terms energy: -67.357073 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -157.861880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.861880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.861880 (E_RNA) where: Base-Base interactions energy: -92.529 where: short stacking energy: -41.748 Base-Backbone interact. energy: -0.061 local terms energy: -65.271646 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -95.933725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.933725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.933725 (E_RNA) where: Base-Base interactions energy: -48.786 where: short stacking energy: -48.786 Base-Backbone interact. energy: -0.177 local terms energy: -46.970795 where: bonds (distance) C4'-P energy: -6.662 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -87.953852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.953852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.953852 (E_RNA) where: Base-Base interactions energy: -36.031 where: short stacking energy: -32.980 Base-Backbone interact. energy: -0.305 local terms energy: -51.617701 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -0.242 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -83.319713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.319713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.319713 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -31.717 Base-Backbone interact. energy: -0.096 local terms energy: -48.591558 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -9.272 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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -73.718164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.718164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.718164 (E_RNA) where: Base-Base interactions energy: -28.683 where: short stacking energy: -27.990 Base-Backbone interact. energy: 4.122 local terms energy: -49.156538 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -213.621911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.621911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.621911 (E_RNA) where: Base-Base interactions energy: -133.478 where: short stacking energy: -57.541 Base-Backbone interact. energy: -0.001 local terms energy: -80.143219 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -208.344139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.344139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.344139 (E_RNA) where: Base-Base interactions energy: -132.445 where: short stacking energy: -66.968 Base-Backbone interact. energy: -1.258 local terms energy: -74.640621 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -18.385 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -193.843941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.843941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.843941 (E_RNA) where: Base-Base interactions energy: -122.847 where: short stacking energy: -58.068 Base-Backbone interact. energy: -0.015 local terms energy: -70.981692 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -174.396178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.396178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.396178 (E_RNA) where: Base-Base interactions energy: -106.866 where: short stacking energy: -60.970 Base-Backbone interact. energy: -0.022 local terms energy: -67.507862 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -155.284143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.284143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.284143 (E_RNA) where: Base-Base interactions energy: -89.960 where: short stacking energy: -50.884 Base-Backbone interact. energy: -0.263 local terms energy: -65.060815 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -147.249065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.249065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.249065 (E_RNA) where: Base-Base interactions energy: -98.448 where: short stacking energy: -37.383 Base-Backbone interact. energy: 1.846 local terms energy: -50.646702 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: -6.249 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -97.015446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.015446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.015446 (E_RNA) where: Base-Base interactions energy: -51.964 where: short stacking energy: -30.049 Base-Backbone interact. energy: 2.456 local terms energy: -47.507656 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -89.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.712845 (E_RNA) where: Base-Base interactions energy: -42.563 where: short stacking energy: -41.084 Base-Backbone interact. energy: -0.022 local terms energy: -47.127386 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -4.525 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -5.605 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: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -95.636966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.636966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.636966 (E_RNA) where: Base-Base interactions energy: -41.531 where: short stacking energy: -31.063 Base-Backbone interact. energy: -0.014 local terms energy: -54.092086 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -74.567797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.567797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.567797 (E_RNA) where: Base-Base interactions energy: -26.120 where: short stacking energy: -23.692 Base-Backbone interact. energy: -0.042 local terms energy: -48.405123 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -10.717 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -216.824856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.824856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.824856 (E_RNA) where: Base-Base interactions energy: -146.638 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.011 local terms energy: -70.175371 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -18.731 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: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -205.436684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.436684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.436684 (E_RNA) where: Base-Base interactions energy: -135.219 where: short stacking energy: -61.124 Base-Backbone interact. energy: -0.081 local terms energy: -70.136658 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -192.882753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.882753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.882753 (E_RNA) where: Base-Base interactions energy: -119.410 where: short stacking energy: -65.511 Base-Backbone interact. energy: -0.005 local terms energy: -73.468000 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -195.596786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.596786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.596786 (E_RNA) where: Base-Base interactions energy: -131.050 where: short stacking energy: -59.674 Base-Backbone interact. energy: -0.191 local terms energy: -64.355296 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -176.612931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.612931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.612931 (E_RNA) where: Base-Base interactions energy: -105.464 where: short stacking energy: -51.615 Base-Backbone interact. energy: -1.099 local terms energy: -70.049249 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -13.473 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -169.985031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.985031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.985031 (E_RNA) where: Base-Base interactions energy: -105.805 where: short stacking energy: -53.797 Base-Backbone interact. energy: -0.099 local terms energy: -64.081142 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -113.479649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.479649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.479649 (E_RNA) where: Base-Base interactions energy: -53.225 where: short stacking energy: -39.503 Base-Backbone interact. energy: -0.089 local terms energy: -60.164987 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -100.652689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.652689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.652689 (E_RNA) where: Base-Base interactions energy: -44.025 where: short stacking energy: -32.619 Base-Backbone interact. energy: 0.709 local terms energy: -57.336745 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -9.393 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -96.959505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.959505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.959505 (E_RNA) where: Base-Base interactions energy: -44.988 where: short stacking energy: -31.610 Base-Backbone interact. energy: -0.284 local terms energy: -51.687488 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -81.854387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.854387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.854387 (E_RNA) where: Base-Base interactions energy: -25.735 where: short stacking energy: -25.430 Base-Backbone interact. energy: 0.366 local terms energy: -56.486137 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -3.869 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -217.457246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.457246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.457246 (E_RNA) where: Base-Base interactions energy: -143.939 where: short stacking energy: -61.462 Base-Backbone interact. energy: -0.134 local terms energy: -73.384575 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -201.664145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.664145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.664145 (E_RNA) where: Base-Base interactions energy: -130.222 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.159 local terms energy: -71.282633 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -16.171 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -189.796013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.796013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.796013 (E_RNA) where: Base-Base interactions energy: -112.534 where: short stacking energy: -54.410 Base-Backbone interact. energy: -0.089 local terms energy: -77.172840 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -199.614823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.614823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.614823 (E_RNA) where: Base-Base interactions energy: -122.059 where: short stacking energy: -59.762 Base-Backbone interact. energy: -0.002 local terms energy: -77.553897 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -168.869095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.869095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.869095 (E_RNA) where: Base-Base interactions energy: -104.034 where: short stacking energy: -51.562 Base-Backbone interact. energy: -0.427 local terms energy: -64.408873 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -152.985834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.985834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.985834 (E_RNA) where: Base-Base interactions energy: -90.421 where: short stacking energy: -51.840 Base-Backbone interact. energy: -0.392 local terms energy: -62.172590 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -12.010 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -87.296655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.296655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.296655 (E_RNA) where: Base-Base interactions energy: -35.980 where: short stacking energy: -25.256 Base-Backbone interact. energy: -0.409 local terms energy: -50.908103 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -91.034965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.034965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.034965 (E_RNA) where: Base-Base interactions energy: -34.012 where: short stacking energy: -34.012 Base-Backbone interact. energy: -0.005 local terms energy: -57.018208 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -8.529 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -94.133521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.133521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.133521 (E_RNA) where: Base-Base interactions energy: -37.816 where: short stacking energy: -23.961 Base-Backbone interact. energy: -1.084 local terms energy: -55.233878 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -5.904 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: 345 Temperature: 1.350000 Total energy: -71.850059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.850059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.850059 (E_RNA) where: Base-Base interactions energy: -30.356 where: short stacking energy: -19.138 Base-Backbone interact. energy: -0.478 local terms energy: -41.016320 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: 3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -208.547009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.547009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.547009 (E_RNA) where: Base-Base interactions energy: -135.105 where: short stacking energy: -73.162 Base-Backbone interact. energy: -0.000 local terms energy: -73.441972 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -223.048925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.048925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.048925 (E_RNA) where: Base-Base interactions energy: -159.321 where: short stacking energy: -71.077 Base-Backbone interact. energy: -0.347 local terms energy: -63.380681 where: bonds (distance) C4'-P energy: -7.494 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -19.492 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: 346 Temperature: 1.000000 Total energy: -211.708287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.708287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.708287 (E_RNA) where: Base-Base interactions energy: -136.178 where: short stacking energy: -64.511 Base-Backbone interact. energy: -0.762 local terms energy: -74.768003 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -189.789873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.789873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.789873 (E_RNA) where: Base-Base interactions energy: -123.462 where: short stacking energy: -63.330 Base-Backbone interact. energy: -0.044 local terms energy: -66.283197 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -171.944511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.944511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.944511 (E_RNA) where: Base-Base interactions energy: -106.159 where: short stacking energy: -40.540 Base-Backbone interact. energy: -1.523 local terms energy: -64.262754 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -10.354 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -175.589066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.589066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.589066 (E_RNA) where: Base-Base interactions energy: -110.831 where: short stacking energy: -41.158 Base-Backbone interact. energy: -0.054 local terms energy: -64.703339 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -13.615 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: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -84.065211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.065211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.065211 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -26.556 Base-Backbone interact. energy: -0.441 local terms energy: -49.370980 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: 2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -91.692182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.692182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.692182 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -33.300 Base-Backbone interact. energy: -0.346 local terms energy: -58.046157 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -4.542 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -93.987208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.987208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.987208 (E_RNA) where: Base-Base interactions energy: -49.183 where: short stacking energy: -39.973 Base-Backbone interact. energy: -0.326 local terms energy: -44.478503 where: bonds (distance) C4'-P energy: -4.200 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -90.892502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.892502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.892502 (E_RNA) where: Base-Base interactions energy: -37.009 where: short stacking energy: -33.874 Base-Backbone interact. energy: 0.589 local terms energy: -54.473062 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -7.943 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -205.911652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.911652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.911652 (E_RNA) where: Base-Base interactions energy: -127.815 where: short stacking energy: -65.697 Base-Backbone interact. energy: -0.310 local terms energy: -77.786906 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -199.142238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.142238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.142238 (E_RNA) where: Base-Base interactions energy: -122.218 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.063 local terms energy: -76.861963 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -11.551 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -217.229859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.229859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.229859 (E_RNA) where: Base-Base interactions energy: -143.301 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.012 local terms energy: -73.916164 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -194.152063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.152063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.152063 (E_RNA) where: Base-Base interactions energy: -128.272 where: short stacking energy: -58.779 Base-Backbone interact. energy: -0.120 local terms energy: -65.759853 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -13.453 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -147.651082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.651082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.651082 (E_RNA) where: Base-Base interactions energy: -82.924 where: short stacking energy: -47.170 Base-Backbone interact. energy: -0.037 local terms energy: -64.690009 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -176.307955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.307955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.307955 (E_RNA) where: Base-Base interactions energy: -101.484 where: short stacking energy: -48.434 Base-Backbone interact. energy: -0.043 local terms energy: -74.781043 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -21.288 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -93.020894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.020894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.020894 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.294 local terms energy: -52.879772 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -83.398457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.398457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.398457 (E_RNA) where: Base-Base interactions energy: -42.356 where: short stacking energy: -24.986 Base-Backbone interact. energy: 1.286 local terms energy: -42.328606 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -81.469651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.469651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.469651 (E_RNA) where: Base-Base interactions energy: -28.082 where: short stacking energy: -27.725 Base-Backbone interact. energy: -0.134 local terms energy: -53.253215 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -9.410 flat angles P-C4'-P energy: -1.069 tors. eta vs tors. theta energy: -10.498 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -78.101943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.101943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.101943 (E_RNA) where: Base-Base interactions energy: -29.756 where: short stacking energy: -11.392 Base-Backbone interact. energy: -0.181 local terms energy: -48.165195 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -210.471812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.471812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.471812 (E_RNA) where: Base-Base interactions energy: -138.756 where: short stacking energy: -60.909 Base-Backbone interact. energy: 0.709 local terms energy: -72.425053 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -16.114 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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -209.648233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648233 (E_RNA) where: Base-Base interactions energy: -140.085 where: short stacking energy: -61.222 Base-Backbone interact. energy: -0.015 local terms energy: -69.548085 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -202.163219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.163219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.163219 (E_RNA) where: Base-Base interactions energy: -136.898 where: short stacking energy: -60.260 Base-Backbone interact. energy: -0.992 local terms energy: -64.273040 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -17.367 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -196.356653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.356653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.356653 (E_RNA) where: Base-Base interactions energy: -127.676 where: short stacking energy: -59.842 Base-Backbone interact. energy: -0.244 local terms energy: -68.436262 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -168.947759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.947759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.947759 (E_RNA) where: Base-Base interactions energy: -109.272 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.243 local terms energy: -59.433454 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -158.415413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.415413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.415413 (E_RNA) where: Base-Base interactions energy: -99.437 where: short stacking energy: -52.377 Base-Backbone interact. energy: -0.216 local terms energy: -58.762604 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -92.206537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.206537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.206537 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -38.193 Base-Backbone interact. energy: -0.119 local terms energy: -51.844632 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -94.492405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.492405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.492405 (E_RNA) where: Base-Base interactions energy: -44.676 where: short stacking energy: -20.928 Base-Backbone interact. energy: -0.088 local terms energy: -49.728825 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -85.816776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.816776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.816776 (E_RNA) where: Base-Base interactions energy: -30.352 where: short stacking energy: -30.019 Base-Backbone interact. energy: -0.096 local terms energy: -55.369572 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -3.047 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -72.942495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.942495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.942495 (E_RNA) where: Base-Base interactions energy: -26.907 where: short stacking energy: -26.907 Base-Backbone interact. energy: -0.100 local terms energy: -45.936176 where: bonds (distance) C4'-P energy: -8.238 bonds (distance) P-C4' energy: -10.266 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -5.506 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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -216.451887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.451887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.451887 (E_RNA) where: Base-Base interactions energy: -147.111 where: short stacking energy: -67.357 Base-Backbone interact. energy: -0.875 local terms energy: -68.466144 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -214.471446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.471446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.471446 (E_RNA) where: Base-Base interactions energy: -136.671 where: short stacking energy: -65.591 Base-Backbone interact. energy: -1.020 local terms energy: -76.779821 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -205.143604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.143604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.143604 (E_RNA) where: Base-Base interactions energy: -136.344 where: short stacking energy: -67.240 Base-Backbone interact. energy: -0.044 local terms energy: -68.755161 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -188.527441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.527441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.527441 (E_RNA) where: Base-Base interactions energy: -114.958 where: short stacking energy: -55.183 Base-Backbone interact. energy: -0.296 local terms energy: -73.273477 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -19.551 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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -168.756860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.756860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.756860 (E_RNA) where: Base-Base interactions energy: -102.470 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.003 local terms energy: -66.283836 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -142.320643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.320643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.320643 (E_RNA) where: Base-Base interactions energy: -83.374 where: short stacking energy: -49.834 Base-Backbone interact. energy: -0.079 local terms energy: -58.867163 where: bonds (distance) C4'-P energy: -7.710 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -11.664 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -97.825165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.825165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.825165 (E_RNA) where: Base-Base interactions energy: -46.982 where: short stacking energy: -37.932 Base-Backbone interact. energy: 0.441 local terms energy: -51.284253 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -10.161 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -86.630415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.630415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.630415 (E_RNA) where: Base-Base interactions energy: -41.755 where: short stacking energy: -34.415 Base-Backbone interact. energy: 0.308 local terms energy: -45.182573 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -7.025 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -87.336864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.336864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.336864 (E_RNA) where: Base-Base interactions energy: -41.601 where: short stacking energy: -26.723 Base-Backbone interact. energy: -0.163 local terms energy: -45.573543 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -75.870769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.870769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.870769 (E_RNA) where: Base-Base interactions energy: -26.405 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.051 local terms energy: -49.415285 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -3.817 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -204.681939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.681939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.681939 (E_RNA) where: Base-Base interactions energy: -128.943 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.013 local terms energy: -75.726328 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -18.449 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: 350 Temperature: 0.950000 Total energy: -205.883484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.883484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.883484 (E_RNA) where: Base-Base interactions energy: -140.496 where: short stacking energy: -58.392 Base-Backbone interact. energy: -0.005 local terms energy: -65.382873 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -8.722 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -16.618 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: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -203.347966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.347966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.347966 (E_RNA) where: Base-Base interactions energy: -125.340 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.415 local terms energy: -77.593364 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -205.484503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.484503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.484503 (E_RNA) where: Base-Base interactions energy: -137.172 where: short stacking energy: -61.300 Base-Backbone interact. energy: -0.473 local terms energy: -67.839095 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -13.883 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: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -175.870799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.870799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.870799 (E_RNA) where: Base-Base interactions energy: -109.748 where: short stacking energy: -48.981 Base-Backbone interact. energy: -0.005 local terms energy: -66.117425 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -157.629788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.629788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.629788 (E_RNA) where: Base-Base interactions energy: -96.104 where: short stacking energy: -42.489 Base-Backbone interact. energy: -0.272 local terms energy: -61.253425 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -10.879 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -80.218469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.218469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.218469 (E_RNA) where: Base-Base interactions energy: -33.607 where: short stacking energy: -30.215 Base-Backbone interact. energy: -0.318 local terms energy: -46.293584 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -84.844614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.844614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.844614 (E_RNA) where: Base-Base interactions energy: -34.949 where: short stacking energy: -34.949 Base-Backbone interact. energy: -0.740 local terms energy: -49.155508 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -5.863 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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -71.519863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.519863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.519863 (E_RNA) where: Base-Base interactions energy: -30.147 where: short stacking energy: -28.643 Base-Backbone interact. energy: -0.278 local terms energy: -41.094605 where: bonds (distance) C4'-P energy: -6.419 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -75.273107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.273107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.273107 (E_RNA) where: Base-Base interactions energy: -27.265 where: short stacking energy: -27.265 Base-Backbone interact. energy: -0.967 local terms energy: -47.040589 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -2.780 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -211.210106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.210106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.210106 (E_RNA) where: Base-Base interactions energy: -144.776 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.061 local terms energy: -66.373270 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -16.902 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: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -215.276586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.276586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.276586 (E_RNA) where: Base-Base interactions energy: -143.824 where: short stacking energy: -64.455 Base-Backbone interact. energy: -0.740 local terms energy: -70.712573 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -201.222653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222653 (E_RNA) where: Base-Base interactions energy: -132.400 where: short stacking energy: -65.664 Base-Backbone interact. energy: -0.092 local terms energy: -68.730621 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -207.308444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.308444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.308444 (E_RNA) where: Base-Base interactions energy: -141.282 where: short stacking energy: -57.907 Base-Backbone interact. energy: 0.351 local terms energy: -66.377492 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -163.460832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.460832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.460832 (E_RNA) where: Base-Base interactions energy: -100.111 where: short stacking energy: -42.788 Base-Backbone interact. energy: -0.088 local terms energy: -63.261324 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -9.314 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -95.761611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.761611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.761611 (E_RNA) where: Base-Base interactions energy: -43.424 where: short stacking energy: -36.284 Base-Backbone interact. energy: -0.233 local terms energy: -52.104418 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -169.757863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.757863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.757863 (E_RNA) where: Base-Base interactions energy: -101.215 where: short stacking energy: -46.252 Base-Backbone interact. energy: -0.002 local terms energy: -68.540551 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -16.225 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -86.762736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.762736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.762736 (E_RNA) where: Base-Base interactions energy: -38.263 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.071 local terms energy: -48.428386 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -80.210112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.210112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.210112 (E_RNA) where: Base-Base interactions energy: -35.060 where: short stacking energy: -27.394 Base-Backbone interact. energy: 1.148 local terms energy: -46.298382 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -72.587491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.587491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.587491 (E_RNA) where: Base-Base interactions energy: -25.628 where: short stacking energy: -14.730 Base-Backbone interact. energy: 0.745 local terms energy: -47.704230 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -214.835173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.835173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.835173 (E_RNA) where: Base-Base interactions energy: -137.508 where: short stacking energy: -62.177 Base-Backbone interact. energy: -0.273 local terms energy: -77.053642 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -20.423 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: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -211.912278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.912278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.912278 (E_RNA) where: Base-Base interactions energy: -138.728 where: short stacking energy: -68.019 Base-Backbone interact. energy: -0.000 local terms energy: -73.184291 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -203.921277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.921277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.921277 (E_RNA) where: Base-Base interactions energy: -135.754 where: short stacking energy: -62.592 Base-Backbone interact. energy: -0.061 local terms energy: -68.106039 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -202.308853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.308853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.308853 (E_RNA) where: Base-Base interactions energy: -132.982 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.392 local terms energy: -68.935150 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -172.649422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.649422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.649422 (E_RNA) where: Base-Base interactions energy: -100.203 where: short stacking energy: -49.616 Base-Backbone interact. energy: -0.010 local terms energy: -72.436403 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -19.606 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: 352 Temperature: 1.150000 Total energy: -108.624291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.624291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.624291 (E_RNA) where: Base-Base interactions energy: -49.510 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.138 local terms energy: -58.976713 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -6.807 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -89.466029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.466029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.466029 (E_RNA) where: Base-Base interactions energy: -35.724 where: short stacking energy: -26.409 Base-Backbone interact. energy: -0.012 local terms energy: -53.729695 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -0.025 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -111.772344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.772344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.772344 (E_RNA) where: Base-Base interactions energy: -67.202 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.379 local terms energy: -44.191887 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -2.004 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -80.787061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.787061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.787061 (E_RNA) where: Base-Base interactions energy: -33.917 where: short stacking energy: -18.432 Base-Backbone interact. energy: -0.066 local terms energy: -46.804143 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -73.783977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.783977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.783977 (E_RNA) where: Base-Base interactions energy: -25.913 where: short stacking energy: -25.913 Base-Backbone interact. energy: -0.068 local terms energy: -47.802822 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -3.087 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: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -209.008540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.008540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.008540 (E_RNA) where: Base-Base interactions energy: -137.353 where: short stacking energy: -58.586 Base-Backbone interact. energy: -0.087 local terms energy: -71.568601 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -211.189889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.189889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.189889 (E_RNA) where: Base-Base interactions energy: -144.359 where: short stacking energy: -66.162 Base-Backbone interact. energy: -0.007 local terms energy: -66.823693 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -200.017446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.017446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.017446 (E_RNA) where: Base-Base interactions energy: -122.145 where: short stacking energy: -61.470 Base-Backbone interact. energy: 0.313 local terms energy: -78.185783 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -178.642594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.642594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.642594 (E_RNA) where: Base-Base interactions energy: -112.518 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.292 local terms energy: -65.832321 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -14.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -189.367219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.367219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.367219 (E_RNA) where: Base-Base interactions energy: -122.694 where: short stacking energy: -61.050 Base-Backbone interact. energy: -0.190 local terms energy: -66.482497 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -84.754290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.754290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.754290 (E_RNA) where: Base-Base interactions energy: -30.366 where: short stacking energy: -29.193 Base-Backbone interact. energy: -0.104 local terms energy: -54.283868 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -92.501111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.501111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.501111 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -40.870 Base-Backbone interact. energy: -0.197 local terms energy: -51.433696 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -85.180369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.180369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.180369 (E_RNA) where: Base-Base interactions energy: -36.793 where: short stacking energy: -33.838 Base-Backbone interact. energy: -0.573 local terms energy: -47.813691 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -108.171962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.171962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.171962 (E_RNA) where: Base-Base interactions energy: -51.500 where: short stacking energy: -34.960 Base-Backbone interact. energy: 0.871 local terms energy: -57.542130 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -4.213 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: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -87.399523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.399523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.399523 (E_RNA) where: Base-Base interactions energy: -40.424 where: short stacking energy: -40.149 Base-Backbone interact. energy: -0.168 local terms energy: -46.807686 where: bonds (distance) C4'-P energy: -3.517 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -205.345408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.345408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.345408 (E_RNA) where: Base-Base interactions energy: -128.448 where: short stacking energy: -62.035 Base-Backbone interact. energy: -0.005 local terms energy: -76.892814 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -199.053035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.053035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.053035 (E_RNA) where: Base-Base interactions energy: -130.549 where: short stacking energy: -58.262 Base-Backbone interact. energy: -0.039 local terms energy: -68.465051 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -194.455549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.455549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.455549 (E_RNA) where: Base-Base interactions energy: -125.662 where: short stacking energy: -68.266 Base-Backbone interact. energy: -0.031 local terms energy: -68.762322 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -172.532367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.532367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.532367 (E_RNA) where: Base-Base interactions energy: -113.045 where: short stacking energy: -59.794 Base-Backbone interact. energy: -0.216 local terms energy: -59.271497 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -1.840 tors. eta vs tors. theta energy: -16.440 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -184.361939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.361939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.361939 (E_RNA) where: Base-Base interactions energy: -117.835 where: short stacking energy: -40.817 Base-Backbone interact. energy: -0.373 local terms energy: -66.154385 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -101.904849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.904849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.904849 (E_RNA) where: Base-Base interactions energy: -40.302 where: short stacking energy: -39.929 Base-Backbone interact. energy: 1.051 local terms energy: -62.653490 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -11.290 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -99.669501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.669501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.669501 (E_RNA) where: Base-Base interactions energy: -37.169 where: short stacking energy: -37.169 Base-Backbone interact. energy: -0.003 local terms energy: -62.497890 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -11.089 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -91.601257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.601257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.601257 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -39.000 Base-Backbone interact. energy: -0.073 local terms energy: -47.858666 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -92.220584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.220584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.220584 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -32.095 Base-Backbone interact. energy: -0.024 local terms energy: -59.882487 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -69.830849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.830849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.830849 (E_RNA) where: Base-Base interactions energy: -32.018 where: short stacking energy: -29.339 Base-Backbone interact. energy: -1.030 local terms energy: -36.783173 where: bonds (distance) C4'-P energy: -7.019 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -5.146 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -198.934352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.934352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.934352 (E_RNA) where: Base-Base interactions energy: -136.186 where: short stacking energy: -44.493 Base-Backbone interact. energy: -0.248 local terms energy: -62.500313 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -203.503692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.503692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.503692 (E_RNA) where: Base-Base interactions energy: -129.870 where: short stacking energy: -64.765 Base-Backbone interact. energy: -0.001 local terms energy: -73.632669 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -181.709677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.709677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.709677 (E_RNA) where: Base-Base interactions energy: -118.079 where: short stacking energy: -51.820 Base-Backbone interact. energy: -1.255 local terms energy: -62.375050 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -9.160 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -181.653637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.653637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.653637 (E_RNA) where: Base-Base interactions energy: -119.499 where: short stacking energy: -52.029 Base-Backbone interact. energy: -0.262 local terms energy: -61.893432 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -13.103 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -172.682197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.682197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.682197 (E_RNA) where: Base-Base interactions energy: -115.179 where: short stacking energy: -59.428 Base-Backbone interact. energy: -0.006 local terms energy: -57.496649 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -13.049 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -100.916524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.916524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.916524 (E_RNA) where: Base-Base interactions energy: -44.556 where: short stacking energy: -42.453 Base-Backbone interact. energy: -0.231 local terms energy: -56.129922 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -90.295388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.295388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.295388 (E_RNA) where: Base-Base interactions energy: -40.439 where: short stacking energy: -39.028 Base-Backbone interact. energy: -0.278 local terms energy: -49.579293 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -85.139780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.139780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.139780 (E_RNA) where: Base-Base interactions energy: -36.678 where: short stacking energy: -35.342 Base-Backbone interact. energy: 0.471 local terms energy: -48.932470 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -1.924 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -83.323411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.323411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.323411 (E_RNA) where: Base-Base interactions energy: -35.314 where: short stacking energy: -35.103 Base-Backbone interact. energy: -0.086 local terms energy: -47.923271 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -77.415843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.415843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.415843 (E_RNA) where: Base-Base interactions energy: -26.899 where: short stacking energy: -26.023 Base-Backbone interact. energy: -0.400 local terms energy: -50.117027 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -3.302 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -211.609701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.609701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.609701 (E_RNA) where: Base-Base interactions energy: -142.803 where: short stacking energy: -67.001 Base-Backbone interact. energy: -0.010 local terms energy: -68.796490 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -210.706119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.706119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.706119 (E_RNA) where: Base-Base interactions energy: -135.729 where: short stacking energy: -65.851 Base-Backbone interact. energy: -0.241 local terms energy: -74.736106 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -199.683928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.683928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.683928 (E_RNA) where: Base-Base interactions energy: -137.515 where: short stacking energy: -60.534 Base-Backbone interact. energy: -0.055 local terms energy: -62.114139 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -168.652345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.652345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.652345 (E_RNA) where: Base-Base interactions energy: -98.018 where: short stacking energy: -35.033 Base-Backbone interact. energy: -0.017 local terms energy: -70.616986 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -199.443166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.443166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.443166 (E_RNA) where: Base-Base interactions energy: -135.421 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.069 local terms energy: -63.952862 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -103.757563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.757563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.757563 (E_RNA) where: Base-Base interactions energy: -44.433 where: short stacking energy: -36.826 Base-Backbone interact. energy: -0.172 local terms energy: -59.153032 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -92.873514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.873514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.873514 (E_RNA) where: Base-Base interactions energy: -42.701 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.084 local terms energy: -50.087652 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -2.587 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -97.587763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.587763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.587763 (E_RNA) where: Base-Base interactions energy: -44.572 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.096 local terms energy: -52.919650 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -78.095829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.095829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.095829 (E_RNA) where: Base-Base interactions energy: -24.016 where: short stacking energy: -24.016 Base-Backbone interact. energy: -0.320 local terms energy: -53.759460 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -75.870902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.870902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.870902 (E_RNA) where: Base-Base interactions energy: -31.707 where: short stacking energy: -26.210 Base-Backbone interact. energy: -0.768 local terms energy: -43.396285 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -216.749188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.749188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.749188 (E_RNA) where: Base-Base interactions energy: -140.403 where: short stacking energy: -72.673 Base-Backbone interact. energy: -0.075 local terms energy: -76.270712 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -210.816226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.816226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.816226 (E_RNA) where: Base-Base interactions energy: -132.292 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.006 local terms energy: -78.518743 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -18.054 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -199.113109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.113109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.113109 (E_RNA) where: Base-Base interactions energy: -129.125 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.002 local terms energy: -69.986115 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -196.778999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.778999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.778999 (E_RNA) where: Base-Base interactions energy: -122.197 where: short stacking energy: -54.110 Base-Backbone interact. energy: -0.428 local terms energy: -74.153841 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -195.413687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.413687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.413687 (E_RNA) where: Base-Base interactions energy: -120.986 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.600 local terms energy: -73.828533 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -12.329 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: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -97.875986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.875986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.875986 (E_RNA) where: Base-Base interactions energy: -40.222 where: short stacking energy: -36.276 Base-Backbone interact. energy: 0.855 local terms energy: -58.508137 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -10.996 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: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -98.052156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.052156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.052156 (E_RNA) where: Base-Base interactions energy: -45.722 where: short stacking energy: -44.541 Base-Backbone interact. energy: -0.071 local terms energy: -52.259635 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -87.902608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.902608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.902608 (E_RNA) where: Base-Base interactions energy: -40.299 where: short stacking energy: -33.027 Base-Backbone interact. energy: -0.427 local terms energy: -47.176880 where: bonds (distance) C4'-P energy: -7.347 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -4.742 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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -83.999784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.999784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.999784 (E_RNA) where: Base-Base interactions energy: -47.205 where: short stacking energy: -21.369 Base-Backbone interact. energy: -0.279 local terms energy: -36.515420 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: 4.158 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: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -83.034101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.034101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.034101 (E_RNA) where: Base-Base interactions energy: -31.174 where: short stacking energy: -31.174 Base-Backbone interact. energy: -0.027 local terms energy: -51.833158 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -221.448468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.448468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.448468 (E_RNA) where: Base-Base interactions energy: -152.553 where: short stacking energy: -69.706 Base-Backbone interact. energy: -0.001 local terms energy: -68.894076 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -212.553536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.553536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.553536 (E_RNA) where: Base-Base interactions energy: -136.981 where: short stacking energy: -70.008 Base-Backbone interact. energy: -0.100 local terms energy: -75.472421 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -23.759 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -207.319464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.319464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.319464 (E_RNA) where: Base-Base interactions energy: -144.174 where: short stacking energy: -61.389 Base-Backbone interact. energy: -0.085 local terms energy: -63.060294 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -216.377757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.377757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.377757 (E_RNA) where: Base-Base interactions energy: -140.881 where: short stacking energy: -63.778 Base-Backbone interact. energy: -0.124 local terms energy: -75.373433 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -187.542833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.542833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.542833 (E_RNA) where: Base-Base interactions energy: -124.288 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.038 local terms energy: -63.216916 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -105.362782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.362782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.362782 (E_RNA) where: Base-Base interactions energy: -45.093 where: short stacking energy: -40.841 Base-Backbone interact. energy: -0.526 local terms energy: -59.743781 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -11.804 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -97.108230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.108230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.108230 (E_RNA) where: Base-Base interactions energy: -39.873 where: short stacking energy: -39.873 Base-Backbone interact. energy: -0.111 local terms energy: -57.123291 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -8.327 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -95.795746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.795746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.795746 (E_RNA) where: Base-Base interactions energy: -39.400 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.299 local terms energy: -56.096567 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -84.927488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.927488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.927488 (E_RNA) where: Base-Base interactions energy: -42.563 where: short stacking energy: -27.727 Base-Backbone interact. energy: -0.316 local terms energy: -42.048593 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -1.260 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -82.969083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.969083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.969083 (E_RNA) where: Base-Base interactions energy: -31.623 where: short stacking energy: -31.623 Base-Backbone interact. energy: -0.042 local terms energy: -51.303878 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -10.550 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -209.707534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.707534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.707534 (E_RNA) where: Base-Base interactions energy: -135.130 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.247 local terms energy: -74.330970 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -206.513423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.513423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.513423 (E_RNA) where: Base-Base interactions energy: -131.620 where: short stacking energy: -67.761 Base-Backbone interact. energy: -0.058 local terms energy: -74.835903 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -200.551945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.551945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551945 (E_RNA) where: Base-Base interactions energy: -128.134 where: short stacking energy: -62.008 Base-Backbone interact. energy: -0.932 local terms energy: -71.485756 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -16.717 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: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -183.170953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.170953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.170953 (E_RNA) where: Base-Base interactions energy: -118.465 where: short stacking energy: -55.639 Base-Backbone interact. energy: -0.911 local terms energy: -63.795301 where: bonds (distance) C4'-P energy: -8.479 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -181.944423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.944423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.944423 (E_RNA) where: Base-Base interactions energy: -120.302 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.001 local terms energy: -61.640969 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -13.775 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: 359 Temperature: 1.150000 Total energy: -102.874943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.874943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.874943 (E_RNA) where: Base-Base interactions energy: -48.588 where: short stacking energy: -45.008 Base-Backbone interact. energy: -0.216 local terms energy: -54.070761 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -114.870716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.870716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.870716 (E_RNA) where: Base-Base interactions energy: -56.304 where: short stacking energy: -38.853 Base-Backbone interact. energy: -0.021 local terms energy: -58.545512 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -83.496217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.496217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.496217 (E_RNA) where: Base-Base interactions energy: -33.664 where: short stacking energy: -23.871 Base-Backbone interact. energy: -0.132 local terms energy: -49.699620 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -74.890578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.890578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.890578 (E_RNA) where: Base-Base interactions energy: -24.611 where: short stacking energy: -24.611 Base-Backbone interact. energy: 0.896 local terms energy: -51.175669 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: 1.026 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -75.659689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.659689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.659689 (E_RNA) where: Base-Base interactions energy: -38.513 where: short stacking energy: -19.698 Base-Backbone interact. energy: -0.300 local terms energy: -36.847598 where: bonds (distance) C4'-P energy: -7.706 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -7.422 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: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -199.293139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.293139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.293139 (E_RNA) where: Base-Base interactions energy: -128.024 where: short stacking energy: -61.007 Base-Backbone interact. energy: -0.710 local terms energy: -70.559016 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -202.488850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.488850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.488850 (E_RNA) where: Base-Base interactions energy: -125.163 where: short stacking energy: -63.435 Base-Backbone interact. energy: -0.014 local terms energy: -77.312497 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -197.417855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.417855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.417855 (E_RNA) where: Base-Base interactions energy: -147.656 where: short stacking energy: -59.753 Base-Backbone interact. energy: -0.018 local terms energy: -49.743332 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -0.753 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -194.037470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.037470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.037470 (E_RNA) where: Base-Base interactions energy: -127.514 where: short stacking energy: -63.509 Base-Backbone interact. energy: -0.008 local terms energy: -66.515043 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -182.711430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.711430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.711430 (E_RNA) where: Base-Base interactions energy: -115.385 where: short stacking energy: -55.750 Base-Backbone interact. energy: -0.826 local terms energy: -66.500382 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -18.050 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -92.857332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.857332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.857332 (E_RNA) where: Base-Base interactions energy: -36.811 where: short stacking energy: -30.232 Base-Backbone interact. energy: -0.817 local terms energy: -55.229326 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -86.345040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.345040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.345040 (E_RNA) where: Base-Base interactions energy: -38.361 where: short stacking energy: -36.989 Base-Backbone interact. energy: -0.138 local terms energy: -47.845367 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -6.013 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -83.779490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.779490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.779490 (E_RNA) where: Base-Base interactions energy: -36.082 where: short stacking energy: -22.050 Base-Backbone interact. energy: 0.184 local terms energy: -47.881452 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -2.382 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: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -91.085231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.085231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.085231 (E_RNA) where: Base-Base interactions energy: -45.800 where: short stacking energy: -28.610 Base-Backbone interact. energy: -0.140 local terms energy: -45.145437 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -3.487 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -76.528731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.528731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.528731 (E_RNA) where: Base-Base interactions energy: -31.995 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.273 local terms energy: -44.260714 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -4.860 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -211.490836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.490836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.490836 (E_RNA) where: Base-Base interactions energy: -130.116 where: short stacking energy: -64.714 Base-Backbone interact. energy: 0.377 local terms energy: -81.751507 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -193.806731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.806731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.806731 (E_RNA) where: Base-Base interactions energy: -123.174 where: short stacking energy: -61.517 Base-Backbone interact. energy: -0.010 local terms energy: -70.623165 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -195.533149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.533149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.533149 (E_RNA) where: Base-Base interactions energy: -122.555 where: short stacking energy: -55.449 Base-Backbone interact. energy: -0.001 local terms energy: -72.977576 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -189.133722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.133722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.133722 (E_RNA) where: Base-Base interactions energy: -122.856 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.064 local terms energy: -66.213726 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -189.208889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.208889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.208889 (E_RNA) where: Base-Base interactions energy: -118.193 where: short stacking energy: -53.454 Base-Backbone interact. energy: -0.684 local terms energy: -70.331427 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -17.424 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -99.252276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.252276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252276 (E_RNA) where: Base-Base interactions energy: -51.951 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.104 local terms energy: -47.197694 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -97.279292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.279292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.279292 (E_RNA) where: Base-Base interactions energy: -40.097 where: short stacking energy: -26.948 Base-Backbone interact. energy: 0.040 local terms energy: -57.221986 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -90.262023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.262023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.262023 (E_RNA) where: Base-Base interactions energy: -41.339 where: short stacking energy: -41.339 Base-Backbone interact. energy: -0.026 local terms energy: -48.896845 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -3.146 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -82.738761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.738761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.738761 (E_RNA) where: Base-Base interactions energy: -38.235 where: short stacking energy: -38.100 Base-Backbone interact. energy: -0.147 local terms energy: -44.356714 where: bonds (distance) C4'-P energy: -7.794 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -70.866026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.866026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.866026 (E_RNA) where: Base-Base interactions energy: -20.297 where: short stacking energy: -19.070 Base-Backbone interact. energy: -0.478 local terms energy: -50.090830 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -201.183385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.183385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.183385 (E_RNA) where: Base-Base interactions energy: -126.012 where: short stacking energy: -58.863 Base-Backbone interact. energy: -0.001 local terms energy: -75.169916 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -17.726 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -204.941320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.941320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.941320 (E_RNA) where: Base-Base interactions energy: -130.668 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.044 local terms energy: -74.229540 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -202.945598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.945598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.945598 (E_RNA) where: Base-Base interactions energy: -132.039 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.007 local terms energy: -70.899330 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -177.633715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.633715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.633715 (E_RNA) where: Base-Base interactions energy: -103.490 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.045 local terms energy: -74.098046 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -190.717682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.717682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.717682 (E_RNA) where: Base-Base interactions energy: -116.448 where: short stacking energy: -59.905 Base-Backbone interact. energy: -0.102 local terms energy: -74.167584 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -144.141605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.141605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.141605 (E_RNA) where: Base-Base interactions energy: -88.727 where: short stacking energy: -47.065 Base-Backbone interact. energy: -1.022 local terms energy: -54.393160 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -8.530 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: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -94.743668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.743668 (E_RNA) where: Base-Base interactions energy: -49.406 where: short stacking energy: -21.055 Base-Backbone interact. energy: -0.991 local terms energy: -44.347445 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: 1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -82.227019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.227019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.227019 (E_RNA) where: Base-Base interactions energy: -31.629 where: short stacking energy: -27.459 Base-Backbone interact. energy: -0.132 local terms energy: -50.465930 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -80.263745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.263745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.263745 (E_RNA) where: Base-Base interactions energy: -29.786 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.191 local terms energy: -50.286770 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -80.371324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.371324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.371324 (E_RNA) where: Base-Base interactions energy: -33.051 where: short stacking energy: -29.831 Base-Backbone interact. energy: -0.179 local terms energy: -47.140749 where: bonds (distance) C4'-P energy: -7.536 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -223.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.048938 (E_RNA) where: Base-Base interactions energy: -144.899 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.109 local terms energy: -78.041318 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -18.366 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -214.203871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.203871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.203871 (E_RNA) where: Base-Base interactions energy: -145.523 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.627 local terms energy: -68.053688 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -2.298 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -213.288529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.288529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.288529 (E_RNA) where: Base-Base interactions energy: -150.395 where: short stacking energy: -66.859 Base-Backbone interact. energy: -0.001 local terms energy: -62.892549 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -199.842090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.842090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.842090 (E_RNA) where: Base-Base interactions energy: -127.918 where: short stacking energy: -56.180 Base-Backbone interact. energy: -0.196 local terms energy: -71.728131 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -20.464 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -170.586729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.586729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.586729 (E_RNA) where: Base-Base interactions energy: -105.768 where: short stacking energy: -48.178 Base-Backbone interact. energy: -0.108 local terms energy: -64.711110 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -13.372 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -166.505904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.505904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.505904 (E_RNA) where: Base-Base interactions energy: -114.277 where: short stacking energy: -56.261 Base-Backbone interact. energy: -0.113 local terms energy: -52.116100 where: bonds (distance) C4'-P energy: -5.326 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -12.705 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -99.625321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.625321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625321 (E_RNA) where: Base-Base interactions energy: -41.201 where: short stacking energy: -38.469 Base-Backbone interact. energy: -0.004 local terms energy: -58.420857 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -92.463260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.463260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.463260 (E_RNA) where: Base-Base interactions energy: -34.367 where: short stacking energy: -34.367 Base-Backbone interact. energy: -0.122 local terms energy: -57.973602 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -9.636 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: 363 Temperature: 1.300000 Total energy: -77.619833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.619833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.619833 (E_RNA) where: Base-Base interactions energy: -32.906 where: short stacking energy: -27.363 Base-Backbone interact. energy: -0.181 local terms energy: -44.533609 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -1.844 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: 363 Temperature: 1.350000 Total energy: -89.620366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.620366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.620366 (E_RNA) where: Base-Base interactions energy: -38.676 where: short stacking energy: -36.682 Base-Backbone interact. energy: -0.090 local terms energy: -50.854327 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -215.180541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.180541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.180541 (E_RNA) where: Base-Base interactions energy: -138.306 where: short stacking energy: -71.444 Base-Backbone interact. energy: -0.014 local terms energy: -76.860941 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -21.683 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -208.026354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.026354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.026354 (E_RNA) where: Base-Base interactions energy: -139.224 where: short stacking energy: -62.739 Base-Backbone interact. energy: 1.080 local terms energy: -69.882011 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -212.249781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.249781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.249781 (E_RNA) where: Base-Base interactions energy: -142.796 where: short stacking energy: -63.755 Base-Backbone interact. energy: -1.114 local terms energy: -68.339832 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -202.006436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.006436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.006436 (E_RNA) where: Base-Base interactions energy: -129.915 where: short stacking energy: -63.456 Base-Backbone interact. energy: -0.418 local terms energy: -71.673668 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -183.996706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.996706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.996706 (E_RNA) where: Base-Base interactions energy: -115.765 where: short stacking energy: -57.347 Base-Backbone interact. energy: -0.503 local terms energy: -67.728518 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -163.605546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.605546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.605546 (E_RNA) where: Base-Base interactions energy: -103.308 where: short stacking energy: -50.000 Base-Backbone interact. energy: -0.479 local terms energy: -59.818512 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -11.044 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -3.705 tors. eta vs tors. theta energy: -11.697 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: 364 Temperature: 1.200000 Total energy: -91.243437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.243437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.243437 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -27.205 Base-Backbone interact. energy: -0.031 local terms energy: -52.736585 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -3.028 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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -90.533761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.533761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.533761 (E_RNA) where: Base-Base interactions energy: -36.924 where: short stacking energy: -29.334 Base-Backbone interact. energy: -0.078 local terms energy: -53.532211 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -84.296749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.296749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.296749 (E_RNA) where: Base-Base interactions energy: -35.640 where: short stacking energy: -33.417 Base-Backbone interact. energy: -0.163 local terms energy: -48.494604 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -79.078312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.078312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.078312 (E_RNA) where: Base-Base interactions energy: -29.507 where: short stacking energy: -20.645 Base-Backbone interact. energy: 1.483 local terms energy: -51.054246 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -210.924518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.924518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.924518 (E_RNA) where: Base-Base interactions energy: -142.364 where: short stacking energy: -57.475 Base-Backbone interact. energy: 1.359 local terms energy: -69.919171 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -16.772 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -211.535038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.535038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.535038 (E_RNA) where: Base-Base interactions energy: -139.003 where: short stacking energy: -61.428 Base-Backbone interact. energy: -0.156 local terms energy: -72.376208 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -203.964494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.964494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.964494 (E_RNA) where: Base-Base interactions energy: -138.081 where: short stacking energy: -54.832 Base-Backbone interact. energy: -0.153 local terms energy: -65.730447 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -3.386 tors. eta vs tors. theta energy: -18.032 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -170.750652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.750652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.750652 (E_RNA) where: Base-Base interactions energy: -106.977 where: short stacking energy: -53.841 Base-Backbone interact. energy: -0.278 local terms energy: -63.494965 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -13.904 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -196.835280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.835280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.835280 (E_RNA) where: Base-Base interactions energy: -129.533 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.263 local terms energy: -67.039461 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -153.191755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.191755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.191755 (E_RNA) where: Base-Base interactions energy: -90.852 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.101 local terms energy: -62.239393 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -13.158 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: 365 Temperature: 1.200000 Total energy: -100.324301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.324301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.324301 (E_RNA) where: Base-Base interactions energy: -37.420 where: short stacking energy: -32.585 Base-Backbone interact. energy: -0.152 local terms energy: -62.752411 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -79.749472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.749472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.749472 (E_RNA) where: Base-Base interactions energy: -29.034 where: short stacking energy: -28.341 Base-Backbone interact. energy: -0.271 local terms energy: -50.444511 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -1.726 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -77.711851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.711851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.711851 (E_RNA) where: Base-Base interactions energy: -33.690 where: short stacking energy: -23.932 Base-Backbone interact. energy: -0.515 local terms energy: -43.507004 where: bonds (distance) C4'-P energy: -8.688 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -1.315 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: 365 Temperature: 1.350000 Total energy: -77.139065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.139065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.139065 (E_RNA) where: Base-Base interactions energy: -28.565 where: short stacking energy: -28.565 Base-Backbone interact. energy: 0.751 local terms energy: -49.325031 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -9.539 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -219.381078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.381078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.381078 (E_RNA) where: Base-Base interactions energy: -140.473 where: short stacking energy: -57.391 Base-Backbone interact. energy: -1.285 local terms energy: -77.623074 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -209.551004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.551004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.551004 (E_RNA) where: Base-Base interactions energy: -141.715 where: short stacking energy: -67.240 Base-Backbone interact. energy: -0.096 local terms energy: -67.739584 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -201.256676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.256676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.256676 (E_RNA) where: Base-Base interactions energy: -125.726 where: short stacking energy: -64.197 Base-Backbone interact. energy: -0.015 local terms energy: -75.515363 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -19.001 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -177.939166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.939166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.939166 (E_RNA) where: Base-Base interactions energy: -107.675 where: short stacking energy: -53.884 Base-Backbone interact. energy: -1.656 local terms energy: -68.608936 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -16.198 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -194.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.277113 (E_RNA) where: Base-Base interactions energy: -119.650 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.773 local terms energy: -73.854046 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -17.059 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -176.117936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.117936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.117936 (E_RNA) where: Base-Base interactions energy: -110.980 where: short stacking energy: -56.380 Base-Backbone interact. energy: 1.518 local terms energy: -66.656270 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -91.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.902620 (E_RNA) where: Base-Base interactions energy: -38.268 where: short stacking energy: -33.101 Base-Backbone interact. energy: -0.070 local terms energy: -53.564789 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -88.491615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.491615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.491615 (E_RNA) where: Base-Base interactions energy: -28.931 where: short stacking energy: -26.207 Base-Backbone interact. energy: -0.080 local terms energy: -59.480665 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -10.237 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: 366 Temperature: 1.300000 Total energy: -75.246280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.246280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.246280 (E_RNA) where: Base-Base interactions energy: -25.504 where: short stacking energy: -16.869 Base-Backbone interact. energy: 0.362 local terms energy: -50.104135 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -82.780847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.780847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.780847 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -20.418 Base-Backbone interact. energy: -0.210 local terms energy: -44.149461 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -2.173 tors. eta vs tors. theta energy: 1.031 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -228.185891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.185891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.185891 (E_RNA) where: Base-Base interactions energy: -156.395 where: short stacking energy: -73.486 Base-Backbone interact. energy: -0.409 local terms energy: -71.382313 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -210.334373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.334373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.334373 (E_RNA) where: Base-Base interactions energy: -137.947 where: short stacking energy: -61.197 Base-Backbone interact. energy: -0.074 local terms energy: -72.313272 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -21.826 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: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -207.846854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.846854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.846854 (E_RNA) where: Base-Base interactions energy: -142.667 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.311 local terms energy: -64.868987 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -188.389176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.389176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.389176 (E_RNA) where: Base-Base interactions energy: -126.947 where: short stacking energy: -48.091 Base-Backbone interact. energy: 1.374 local terms energy: -62.816823 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -7.623 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -158.855769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.855769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.855769 (E_RNA) where: Base-Base interactions energy: -94.405 where: short stacking energy: -37.609 Base-Backbone interact. energy: -0.411 local terms energy: -64.039002 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -186.852333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.852333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.852333 (E_RNA) where: Base-Base interactions energy: -116.518 where: short stacking energy: -52.988 Base-Backbone interact. energy: -0.084 local terms energy: -70.250506 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -93.888608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.888608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.888608 (E_RNA) where: Base-Base interactions energy: -34.205 where: short stacking energy: -34.205 Base-Backbone interact. energy: -0.014 local terms energy: -59.669719 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -97.598025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.598025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.598025 (E_RNA) where: Base-Base interactions energy: -39.135 where: short stacking energy: -39.135 Base-Backbone interact. energy: -0.219 local terms energy: -58.243762 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -83.659854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.659854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.659854 (E_RNA) where: Base-Base interactions energy: -30.937 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.277 local terms energy: -52.446809 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -3.993 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: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -77.756671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.756671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.756671 (E_RNA) where: Base-Base interactions energy: -23.501 where: short stacking energy: -25.701 Base-Backbone interact. energy: 0.697 local terms energy: -54.952808 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -2.716 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -212.512900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.512900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.512900 (E_RNA) where: Base-Base interactions energy: -135.581 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.770 local terms energy: -76.162150 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -212.714789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.714789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.714789 (E_RNA) where: Base-Base interactions energy: -148.321 where: short stacking energy: -69.809 Base-Backbone interact. energy: -0.001 local terms energy: -64.393178 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -194.635477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.635477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.635477 (E_RNA) where: Base-Base interactions energy: -121.204 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.065 local terms energy: -73.366429 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -211.454568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.454568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.454568 (E_RNA) where: Base-Base interactions energy: -140.611 where: short stacking energy: -61.417 Base-Backbone interact. energy: -0.017 local terms energy: -70.826843 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -167.544792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.544792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.544792 (E_RNA) where: Base-Base interactions energy: -102.783 where: short stacking energy: -45.758 Base-Backbone interact. energy: -0.212 local terms energy: -64.549809 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -10.625 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -9.607 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: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -135.954583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.954583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.954583 (E_RNA) where: Base-Base interactions energy: -77.161 where: short stacking energy: -42.717 Base-Backbone interact. energy: -0.014 local terms energy: -58.779691 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -9.384 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -89.631228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.631228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.631228 (E_RNA) where: Base-Base interactions energy: -38.091 where: short stacking energy: -20.107 Base-Backbone interact. energy: -0.197 local terms energy: -51.343349 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -82.401219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.401219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.401219 (E_RNA) where: Base-Base interactions energy: -30.893 where: short stacking energy: -25.430 Base-Backbone interact. energy: 0.318 local terms energy: -51.826012 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -78.657355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.657355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.657355 (E_RNA) where: Base-Base interactions energy: -21.843 where: short stacking energy: -21.843 Base-Backbone interact. energy: -0.004 local terms energy: -56.810510 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -80.735820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.735820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.735820 (E_RNA) where: Base-Base interactions energy: -36.291 where: short stacking energy: -35.931 Base-Backbone interact. energy: -0.076 local terms energy: -44.368101 where: bonds (distance) C4'-P energy: -7.851 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -214.635959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.635959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.635959 (E_RNA) where: Base-Base interactions energy: -142.308 where: short stacking energy: -59.780 Base-Backbone interact. energy: -0.145 local terms energy: -72.182380 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -212.157150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.157150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.157150 (E_RNA) where: Base-Base interactions energy: -133.496 where: short stacking energy: -62.094 Base-Backbone interact. energy: -0.006 local terms energy: -78.655014 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -17.282 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -206.792591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.792591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.792591 (E_RNA) where: Base-Base interactions energy: -130.666 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.358 local terms energy: -75.769035 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -18.132 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -188.484739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.484739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.484739 (E_RNA) where: Base-Base interactions energy: -128.189 where: short stacking energy: -55.478 Base-Backbone interact. energy: -0.064 local terms energy: -60.231767 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -15.739 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -172.702288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.702288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.702288 (E_RNA) where: Base-Base interactions energy: -102.856 where: short stacking energy: -58.037 Base-Backbone interact. energy: 0.030 local terms energy: -69.876761 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -98.872320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.872320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.872320 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -39.562 Base-Backbone interact. energy: -0.108 local terms energy: -57.033602 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -136.399573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.399573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.399573 (E_RNA) where: Base-Base interactions energy: -73.242 where: short stacking energy: -34.784 Base-Backbone interact. energy: 0.209 local terms energy: -63.366883 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -76.009643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.009643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.009643 (E_RNA) where: Base-Base interactions energy: -16.734 where: short stacking energy: -16.734 Base-Backbone interact. energy: -0.470 local terms energy: -58.806041 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -84.880811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.880811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.880811 (E_RNA) where: Base-Base interactions energy: -28.740 where: short stacking energy: -28.633 Base-Backbone interact. energy: 0.700 local terms energy: -56.841453 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -70.062340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.062340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.062340 (E_RNA) where: Base-Base interactions energy: -20.748 where: short stacking energy: -20.015 Base-Backbone interact. energy: -0.167 local terms energy: -49.147107 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -207.460589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.460589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.460589 (E_RNA) where: Base-Base interactions energy: -135.675 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.066 local terms energy: -71.719480 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -204.772600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.772600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.772600 (E_RNA) where: Base-Base interactions energy: -130.679 where: short stacking energy: -59.989 Base-Backbone interact. energy: -0.004 local terms energy: -74.089771 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -199.060852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.060852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.060852 (E_RNA) where: Base-Base interactions energy: -126.388 where: short stacking energy: -54.560 Base-Backbone interact. energy: -0.136 local terms energy: -72.536984 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -15.742 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: 370 Temperature: 1.050000 Total energy: -193.164773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.164773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.164773 (E_RNA) where: Base-Base interactions energy: -123.559 where: short stacking energy: -60.775 Base-Backbone interact. energy: -0.231 local terms energy: -69.374446 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -16.089 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -190.298059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.298059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.298059 (E_RNA) where: Base-Base interactions energy: -122.262 where: short stacking energy: -56.371 Base-Backbone interact. energy: -0.004 local terms energy: -68.031366 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -99.196949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.196949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.196949 (E_RNA) where: Base-Base interactions energy: -47.447 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.064 local terms energy: -51.685739 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -9.835 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -87.946745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.946745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.946745 (E_RNA) where: Base-Base interactions energy: -35.247 where: short stacking energy: -35.247 Base-Backbone interact. energy: -0.143 local terms energy: -52.556403 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -3.786 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: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -89.561264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.561264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.561264 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -35.309 Base-Backbone interact. energy: -0.039 local terms energy: -46.257334 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -6.029 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -5.704 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: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -87.670143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.670143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.670143 (E_RNA) where: Base-Base interactions energy: -38.111 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.091 local terms energy: -49.468632 where: bonds (distance) C4'-P energy: -9.529 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -90.108119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.108119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.108119 (E_RNA) where: Base-Base interactions energy: -46.467 where: short stacking energy: -39.636 Base-Backbone interact. energy: -0.424 local terms energy: -43.217071 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -8.616 flat angles C4'-P-C4' energy: -6.058 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -209.960997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.960997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.960997 (E_RNA) where: Base-Base interactions energy: -143.388 where: short stacking energy: -77.428 Base-Backbone interact. energy: -0.106 local terms energy: -66.466763 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -208.890993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.890993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.890993 (E_RNA) where: Base-Base interactions energy: -131.312 where: short stacking energy: -60.753 Base-Backbone interact. energy: -2.785 local terms energy: -74.793946 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -16.155 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -203.191324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.191324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.191324 (E_RNA) where: Base-Base interactions energy: -137.291 where: short stacking energy: -65.610 Base-Backbone interact. energy: -0.035 local terms energy: -65.865168 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -197.461233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.461233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.461233 (E_RNA) where: Base-Base interactions energy: -125.222 where: short stacking energy: -66.818 Base-Backbone interact. energy: -0.044 local terms energy: -72.195207 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -181.133624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.133624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.133624 (E_RNA) where: Base-Base interactions energy: -115.661 where: short stacking energy: -51.725 Base-Backbone interact. energy: -0.279 local terms energy: -65.193965 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -124.752212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.752212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.752212 (E_RNA) where: Base-Base interactions energy: -70.149 where: short stacking energy: -55.299 Base-Backbone interact. energy: -0.113 local terms energy: -54.490457 where: bonds (distance) C4'-P energy: -7.036 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -90.996198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.996198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.996198 (E_RNA) where: Base-Base interactions energy: -34.381 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.009 local terms energy: -56.606888 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -93.949426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.949426 (E_RNA) where: Base-Base interactions energy: -41.537 where: short stacking energy: -41.537 Base-Backbone interact. energy: -0.018 local terms energy: -52.394809 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -5.508 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: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -80.102946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.102946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.102946 (E_RNA) where: Base-Base interactions energy: -26.778 where: short stacking energy: -25.123 Base-Backbone interact. energy: -0.405 local terms energy: -52.919681 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -2.965 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -104.204652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.204652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.204652 (E_RNA) where: Base-Base interactions energy: -52.998 where: short stacking energy: -29.442 Base-Backbone interact. energy: -0.149 local terms energy: -51.057594 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -211.714927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.714927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.714927 (E_RNA) where: Base-Base interactions energy: -143.018 where: short stacking energy: -64.709 Base-Backbone interact. energy: -0.004 local terms energy: -68.692784 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -204.385289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.385289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.385289 (E_RNA) where: Base-Base interactions energy: -126.682 where: short stacking energy: -66.764 Base-Backbone interact. energy: -0.001 local terms energy: -77.701796 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -196.686742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.686742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.686742 (E_RNA) where: Base-Base interactions energy: -136.725 where: short stacking energy: -51.664 Base-Backbone interact. energy: -0.102 local terms energy: -59.859501 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -177.231852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.231852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.231852 (E_RNA) where: Base-Base interactions energy: -108.340 where: short stacking energy: -45.927 Base-Backbone interact. energy: -0.046 local terms energy: -68.845553 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -123.116521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.116521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.116521 (E_RNA) where: Base-Base interactions energy: -59.663 where: short stacking energy: -39.138 Base-Backbone interact. energy: -0.907 local terms energy: -62.546647 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -161.595379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.595379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.595379 (E_RNA) where: Base-Base interactions energy: -95.145 where: short stacking energy: -50.695 Base-Backbone interact. energy: -0.316 local terms energy: -66.134369 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -14.409 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -97.072466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.072466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.072466 (E_RNA) where: Base-Base interactions energy: -37.670 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.017 local terms energy: -59.385407 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -11.184 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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -82.285645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.285645 (E_RNA) where: Base-Base interactions energy: -33.869 where: short stacking energy: -32.769 Base-Backbone interact. energy: -0.134 local terms energy: -48.282587 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -3.224 tors. eta vs tors. theta energy: -7.898 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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -81.343014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.343014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.343014 (E_RNA) where: Base-Base interactions energy: -29.505 where: short stacking energy: -21.910 Base-Backbone interact. energy: -0.199 local terms energy: -51.639269 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -75.132516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.132516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.132516 (E_RNA) where: Base-Base interactions energy: -26.431 where: short stacking energy: -20.539 Base-Backbone interact. energy: -0.533 local terms energy: -48.168868 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -210.301809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.301809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.301809 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.806 local terms energy: -73.721238 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -22.159 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -201.757748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.757748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.757748 (E_RNA) where: Base-Base interactions energy: -135.856 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.196 local terms energy: -65.705912 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -201.151020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.151020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.151020 (E_RNA) where: Base-Base interactions energy: -132.651 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.114 local terms energy: -68.386281 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -177.493009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.493009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.493009 (E_RNA) where: Base-Base interactions energy: -103.882 where: short stacking energy: -41.786 Base-Backbone interact. energy: -0.007 local terms energy: -73.603970 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -14.885 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -135.029972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.029972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.029972 (E_RNA) where: Base-Base interactions energy: -85.718 where: short stacking energy: -47.129 Base-Backbone interact. energy: -0.040 local terms energy: -49.272275 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -5.854 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -8.188 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -166.778245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.778245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.778245 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -49.491 Base-Backbone interact. energy: -0.061 local terms energy: -68.602630 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -17.233 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -99.162624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.162624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.162624 (E_RNA) where: Base-Base interactions energy: -36.554 where: short stacking energy: -36.554 Base-Backbone interact. energy: -0.110 local terms energy: -62.498328 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -14.498 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -81.962726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.962726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.962726 (E_RNA) where: Base-Base interactions energy: -33.617 where: short stacking energy: -27.490 Base-Backbone interact. energy: -0.113 local terms energy: -48.232740 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -88.962784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.962784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.962784 (E_RNA) where: Base-Base interactions energy: -32.105 where: short stacking energy: -21.837 Base-Backbone interact. energy: -1.084 local terms energy: -55.773534 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -73.812725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.812725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.812725 (E_RNA) where: Base-Base interactions energy: -21.581 where: short stacking energy: -20.994 Base-Backbone interact. energy: -0.065 local terms energy: -52.167482 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -4.079 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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -218.969804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.969804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.969804 (E_RNA) where: Base-Base interactions energy: -147.881 where: short stacking energy: -67.033 Base-Backbone interact. energy: -0.024 local terms energy: -71.064470 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -208.284725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.284725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.284725 (E_RNA) where: Base-Base interactions energy: -141.162 where: short stacking energy: -46.664 Base-Backbone interact. energy: -0.183 local terms energy: -66.939119 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -200.777752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.777752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.777752 (E_RNA) where: Base-Base interactions energy: -127.110 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.072 local terms energy: -73.595595 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -18.607 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -203.450144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.450144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.450144 (E_RNA) where: Base-Base interactions energy: -131.168 where: short stacking energy: -62.332 Base-Backbone interact. energy: -0.087 local terms energy: -72.195116 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -179.900941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.900941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.900941 (E_RNA) where: Base-Base interactions energy: -109.099 where: short stacking energy: -51.776 Base-Backbone interact. energy: -0.100 local terms energy: -70.701355 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -16.590 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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -94.926900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.926900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.926900 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -39.210 Base-Backbone interact. energy: -0.027 local terms energy: -55.690482 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -95.132159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.132159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.132159 (E_RNA) where: Base-Base interactions energy: -35.743 where: short stacking energy: -35.743 Base-Backbone interact. energy: -0.095 local terms energy: -59.294370 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -5.931 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -95.456951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.456951 (E_RNA) where: Base-Base interactions energy: -33.482 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.208 local terms energy: -61.767028 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -10.404 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: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -81.397719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.397719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.397719 (E_RNA) where: Base-Base interactions energy: -33.310 where: short stacking energy: -28.048 Base-Backbone interact. energy: -0.549 local terms energy: -47.538555 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -3.853 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -71.904649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.904649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.904649 (E_RNA) where: Base-Base interactions energy: -24.438 where: short stacking energy: -24.438 Base-Backbone interact. energy: -0.084 local terms energy: -47.381896 where: bonds (distance) C4'-P energy: -7.531 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -207.620794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.620794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.620794 (E_RNA) where: Base-Base interactions energy: -132.719 where: short stacking energy: -62.109 Base-Backbone interact. energy: -0.211 local terms energy: -74.690286 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -18.934 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -197.519689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.519689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.519689 (E_RNA) where: Base-Base interactions energy: -130.174 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.200 local terms energy: -67.145262 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -16.296 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -200.183956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.183956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.183956 (E_RNA) where: Base-Base interactions energy: -127.431 where: short stacking energy: -58.961 Base-Backbone interact. energy: -0.127 local terms energy: -72.625437 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -192.622887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.622887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.622887 (E_RNA) where: Base-Base interactions energy: -120.460 where: short stacking energy: -56.077 Base-Backbone interact. energy: -0.670 local terms energy: -71.492122 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -187.318959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.318959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.318959 (E_RNA) where: Base-Base interactions energy: -113.706 where: short stacking energy: -60.212 Base-Backbone interact. energy: -0.158 local terms energy: -73.454928 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -89.709790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.709790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.709790 (E_RNA) where: Base-Base interactions energy: -44.475 where: short stacking energy: -39.114 Base-Backbone interact. energy: -0.175 local terms energy: -45.060329 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -85.564472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.564472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.564472 (E_RNA) where: Base-Base interactions energy: -32.081 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.265 local terms energy: -53.218079 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -89.766380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.766380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.766380 (E_RNA) where: Base-Base interactions energy: -30.858 where: short stacking energy: -30.739 Base-Backbone interact. energy: -0.070 local terms energy: -58.838982 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -3.295 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: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -90.540080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.540080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.540080 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -39.290 Base-Backbone interact. energy: -0.012 local terms energy: -49.414137 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -81.104935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.104935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.104935 (E_RNA) where: Base-Base interactions energy: -26.582 where: short stacking energy: -26.166 Base-Backbone interact. energy: -0.103 local terms energy: -54.419399 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -5.844 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -215.915137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.915137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.915137 (E_RNA) where: Base-Base interactions energy: -141.537 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.014 local terms energy: -74.364598 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -21.655 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -198.536031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.536031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.536031 (E_RNA) where: Base-Base interactions energy: -125.845 where: short stacking energy: -57.084 Base-Backbone interact. energy: -0.499 local terms energy: -72.191964 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -18.009 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: 376 Temperature: 1.000000 Total energy: -196.058235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.058235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.058235 (E_RNA) where: Base-Base interactions energy: -121.100 where: short stacking energy: -58.090 Base-Backbone interact. energy: -0.523 local terms energy: -74.435182 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -19.591 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: 376 Temperature: 1.050000 Total energy: -198.457990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.457990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.457990 (E_RNA) where: Base-Base interactions energy: -124.727 where: short stacking energy: -60.483 Base-Backbone interact. energy: -0.170 local terms energy: -73.560746 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -17.198 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: 376 Temperature: 1.100000 Total energy: -179.639709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.639709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.639709 (E_RNA) where: Base-Base interactions energy: -110.563 where: short stacking energy: -55.174 Base-Backbone interact. energy: -0.310 local terms energy: -68.766316 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -18.977 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: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -91.708616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.708616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.708616 (E_RNA) where: Base-Base interactions energy: -31.493 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.194 local terms energy: -60.021926 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -82.910639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.910639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.910639 (E_RNA) where: Base-Base interactions energy: -31.411 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.278 local terms energy: -51.222277 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -75.919448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.919448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.919448 (E_RNA) where: Base-Base interactions energy: -30.601 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.036 local terms energy: -45.281835 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -75.769630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.769630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.769630 (E_RNA) where: Base-Base interactions energy: -32.858 where: short stacking energy: -27.423 Base-Backbone interact. energy: -0.111 local terms energy: -42.800611 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -8.169 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -1.657 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -75.999840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.999840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.999840 (E_RNA) where: Base-Base interactions energy: -15.224 where: short stacking energy: -15.224 Base-Backbone interact. energy: -0.010 local terms energy: -60.765075 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -192.865194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.865194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.865194 (E_RNA) where: Base-Base interactions energy: -122.925 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.037 local terms energy: -69.903985 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -206.263331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.263331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.263331 (E_RNA) where: Base-Base interactions energy: -126.376 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.008 local terms energy: -79.879157 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -201.391005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.391005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.391005 (E_RNA) where: Base-Base interactions energy: -134.865 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.499 local terms energy: -66.026973 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -203.264623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.264623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.264623 (E_RNA) where: Base-Base interactions energy: -129.403 where: short stacking energy: -58.529 Base-Backbone interact. energy: -0.194 local terms energy: -73.667374 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -171.396546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.396546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.396546 (E_RNA) where: Base-Base interactions energy: -103.893 where: short stacking energy: -40.606 Base-Backbone interact. energy: -0.053 local terms energy: -67.451009 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -15.277 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: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -102.684814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.684814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.684814 (E_RNA) where: Base-Base interactions energy: -36.949 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.298 local terms energy: -65.437580 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -6.355 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -84.102931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.102931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.102931 (E_RNA) where: Base-Base interactions energy: -25.115 where: short stacking energy: -24.387 Base-Backbone interact. energy: -0.159 local terms energy: -58.829231 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -92.568283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.568283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.568283 (E_RNA) where: Base-Base interactions energy: -30.618 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.145 local terms energy: -61.805405 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -99.778247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.778247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.778247 (E_RNA) where: Base-Base interactions energy: -44.911 where: short stacking energy: -18.114 Base-Backbone interact. energy: -0.422 local terms energy: -54.445837 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -1.364 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -86.030953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.030953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.030953 (E_RNA) where: Base-Base interactions energy: -51.218 where: short stacking energy: -29.336 Base-Backbone interact. energy: -0.153 local terms energy: -34.660535 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -3.167 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: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -213.455052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.455052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.455052 (E_RNA) where: Base-Base interactions energy: -135.172 where: short stacking energy: -70.907 Base-Backbone interact. energy: -0.196 local terms energy: -78.087178 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -200.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.695787 (E_RNA) where: Base-Base interactions energy: -129.611 where: short stacking energy: -61.617 Base-Backbone interact. energy: -1.372 local terms energy: -69.712950 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -9.285 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: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -209.243254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.243254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.243254 (E_RNA) where: Base-Base interactions energy: -133.229 where: short stacking energy: -62.721 Base-Backbone interact. energy: -0.159 local terms energy: -75.854572 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -172.122729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.122729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.122729 (E_RNA) where: Base-Base interactions energy: -111.261 where: short stacking energy: -53.067 Base-Backbone interact. energy: 2.436 local terms energy: -63.297627 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -191.833880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.833880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.833880 (E_RNA) where: Base-Base interactions energy: -135.556 where: short stacking energy: -64.405 Base-Backbone interact. energy: -0.271 local terms energy: -56.006931 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -9.527 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -103.350626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.350626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.350626 (E_RNA) where: Base-Base interactions energy: -40.399 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.092 local terms energy: -62.859750 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -9.837 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -104.329787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.329787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.329787 (E_RNA) where: Base-Base interactions energy: -40.660 where: short stacking energy: -32.188 Base-Backbone interact. energy: -0.261 local terms energy: -63.408556 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -83.796005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.796005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.796005 (E_RNA) where: Base-Base interactions energy: -37.066 where: short stacking energy: -28.135 Base-Backbone interact. energy: -0.230 local terms energy: -46.499435 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: 2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -84.864858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.864858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.864858 (E_RNA) where: Base-Base interactions energy: -35.607 where: short stacking energy: -35.607 Base-Backbone interact. energy: -0.192 local terms energy: -49.066403 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -1.995 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -79.606296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.606296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.606296 (E_RNA) where: Base-Base interactions energy: -27.243 where: short stacking energy: -23.342 Base-Backbone interact. energy: -1.088 local terms energy: -51.275224 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: 1.348 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: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -213.074955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.074955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.074955 (E_RNA) where: Base-Base interactions energy: -135.292 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.424 local terms energy: -77.358572 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -204.304678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.304678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.304678 (E_RNA) where: Base-Base interactions energy: -137.021 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.083 local terms energy: -67.200350 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -201.486376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.486376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.486376 (E_RNA) where: Base-Base interactions energy: -124.109 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.001 local terms energy: -77.376639 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -184.400684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.400684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.400684 (E_RNA) where: Base-Base interactions energy: -118.123 where: short stacking energy: -50.804 Base-Backbone interact. energy: 0.215 local terms energy: -66.493530 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -186.912465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.912465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.912465 (E_RNA) where: Base-Base interactions energy: -112.215 where: short stacking energy: -50.936 Base-Backbone interact. energy: -0.132 local terms energy: -74.565194 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -101.135139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.135139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.135139 (E_RNA) where: Base-Base interactions energy: -40.927 where: short stacking energy: -40.927 Base-Backbone interact. energy: -0.819 local terms energy: -59.388536 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -80.766010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.766010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.766010 (E_RNA) where: Base-Base interactions energy: -26.610 where: short stacking energy: -26.610 Base-Backbone interact. energy: -0.225 local terms energy: -53.931147 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -90.592515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.592515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.592515 (E_RNA) where: Base-Base interactions energy: -35.605 where: short stacking energy: -34.131 Base-Backbone interact. energy: -0.066 local terms energy: -54.921692 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -2.320 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -89.833661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.833661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.833661 (E_RNA) where: Base-Base interactions energy: -39.970 where: short stacking energy: -31.942 Base-Backbone interact. energy: -1.051 local terms energy: -48.812391 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -79.947479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.947479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.947479 (E_RNA) where: Base-Base interactions energy: -27.883 where: short stacking energy: -18.028 Base-Backbone interact. energy: 1.739 local terms energy: -53.803281 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -210.850342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.850342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.850342 (E_RNA) where: Base-Base interactions energy: -134.737 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.314 local terms energy: -75.799600 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -20.405 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: 380 Temperature: 0.950000 Total energy: -210.129823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.129823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.129823 (E_RNA) where: Base-Base interactions energy: -134.563 where: short stacking energy: -67.301 Base-Backbone interact. energy: -0.013 local terms energy: -75.553981 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -205.573153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.573153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.573153 (E_RNA) where: Base-Base interactions energy: -125.193 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.011 local terms energy: -80.368937 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -186.775705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.775705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.775705 (E_RNA) where: Base-Base interactions energy: -118.060 where: short stacking energy: -56.073 Base-Backbone interact. energy: -0.073 local terms energy: -68.642553 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -15.731 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -174.508198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.508198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.508198 (E_RNA) where: Base-Base interactions energy: -123.307 where: short stacking energy: -53.962 Base-Backbone interact. energy: 0.317 local terms energy: -51.518028 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -5.947 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -7.657 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -93.465933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.465933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.465933 (E_RNA) where: Base-Base interactions energy: -36.506 where: short stacking energy: -36.506 Base-Backbone interact. energy: -0.051 local terms energy: -56.908394 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -92.252052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.252052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.252052 (E_RNA) where: Base-Base interactions energy: -37.001 where: short stacking energy: -36.823 Base-Backbone interact. energy: 1.020 local terms energy: -56.270911 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -3.378 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: 380 Temperature: 1.250000 Total energy: -80.990890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.990890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.990890 (E_RNA) where: Base-Base interactions energy: -29.127 where: short stacking energy: -23.841 Base-Backbone interact. energy: 0.294 local terms energy: -52.157549 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -2.124 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: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -80.280940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.280940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.280940 (E_RNA) where: Base-Base interactions energy: -29.680 where: short stacking energy: -24.397 Base-Backbone interact. energy: -0.666 local terms energy: -49.935559 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -0.975 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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -79.118949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.118949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.118949 (E_RNA) where: Base-Base interactions energy: -30.291 where: short stacking energy: -30.291 Base-Backbone interact. energy: -0.024 local terms energy: -48.803860 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -6.362 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: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -211.267888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.267888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.267888 (E_RNA) where: Base-Base interactions energy: -132.802 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.036 local terms energy: -78.430258 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -211.205111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.205111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.205111 (E_RNA) where: Base-Base interactions energy: -130.866 where: short stacking energy: -59.652 Base-Backbone interact. energy: -0.737 local terms energy: -79.601676 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -210.878076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.878076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.878076 (E_RNA) where: Base-Base interactions energy: -134.042 where: short stacking energy: -65.681 Base-Backbone interact. energy: -0.046 local terms energy: -76.789583 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -18.471 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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -200.025365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.025365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.025365 (E_RNA) where: Base-Base interactions energy: -138.662 where: short stacking energy: -53.538 Base-Backbone interact. energy: -0.119 local terms energy: -61.243921 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -10.838 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -177.397226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.397226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.397226 (E_RNA) where: Base-Base interactions energy: -103.106 where: short stacking energy: -66.894 Base-Backbone interact. energy: -0.022 local terms energy: -74.268736 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -19.932 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -100.224739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.224739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.224739 (E_RNA) where: Base-Base interactions energy: -40.868 where: short stacking energy: -40.868 Base-Backbone interact. energy: -0.074 local terms energy: -59.281998 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -97.981959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.981959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.981959 (E_RNA) where: Base-Base interactions energy: -39.372 where: short stacking energy: -39.372 Base-Backbone interact. energy: -0.293 local terms energy: -58.317130 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -92.380802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.380802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.380802 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -18.103 Base-Backbone interact. energy: -0.774 local terms energy: -50.262440 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -91.409159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.409159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.409159 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -33.402 Base-Backbone interact. energy: 0.323 local terms energy: -53.955839 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -6.110 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: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -85.807170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.807170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.807170 (E_RNA) where: Base-Base interactions energy: -34.151 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.222 local terms energy: -51.434156 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -214.342137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.342137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.342137 (E_RNA) where: Base-Base interactions energy: -139.135 where: short stacking energy: -59.918 Base-Backbone interact. energy: -0.041 local terms energy: -75.166502 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -19.345 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: 382 Temperature: 0.950000 Total energy: -210.755451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.755451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.755451 (E_RNA) where: Base-Base interactions energy: -133.069 where: short stacking energy: -59.681 Base-Backbone interact. energy: -0.013 local terms energy: -77.673220 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -198.780718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.780718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.780718 (E_RNA) where: Base-Base interactions energy: -129.041 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.035 local terms energy: -69.705132 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -18.988 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -185.749751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.749751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.749751 (E_RNA) where: Base-Base interactions energy: -120.822 where: short stacking energy: -54.280 Base-Backbone interact. energy: -0.207 local terms energy: -64.721626 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -12.588 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -163.723246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.723246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.723246 (E_RNA) where: Base-Base interactions energy: -101.530 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.912 local terms energy: -61.281585 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -12.378 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -99.700467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.700467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.700467 (E_RNA) where: Base-Base interactions energy: -45.895 where: short stacking energy: -41.642 Base-Backbone interact. energy: -0.275 local terms energy: -53.530285 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -5.538 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -90.713548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.713548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.713548 (E_RNA) where: Base-Base interactions energy: -34.477 where: short stacking energy: -26.837 Base-Backbone interact. energy: -1.237 local terms energy: -55.000076 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -94.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.949817 (E_RNA) where: Base-Base interactions energy: -43.269 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.944 local terms energy: -50.736652 where: bonds (distance) C4'-P energy: -4.270 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -80.251054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.251054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.251054 (E_RNA) where: Base-Base interactions energy: -30.778 where: short stacking energy: -31.057 Base-Backbone interact. energy: -0.225 local terms energy: -49.247462 where: bonds (distance) C4'-P energy: -8.016 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -4.599 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -80.511370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.511370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.511370 (E_RNA) where: Base-Base interactions energy: -36.686 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.091 local terms energy: -43.734318 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -3.464 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -221.430870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.430870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.430870 (E_RNA) where: Base-Base interactions energy: -139.931 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.014 local terms energy: -81.486006 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -20.870 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -201.643158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.643158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.643158 (E_RNA) where: Base-Base interactions energy: -135.501 where: short stacking energy: -57.772 Base-Backbone interact. energy: 0.356 local terms energy: -66.498407 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -191.620463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.620463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.620463 (E_RNA) where: Base-Base interactions energy: -121.949 where: short stacking energy: -62.555 Base-Backbone interact. energy: -1.208 local terms energy: -68.463523 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -18.366 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: 383 Temperature: 1.050000 Total energy: -200.746110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.746110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.746110 (E_RNA) where: Base-Base interactions energy: -130.214 where: short stacking energy: -53.370 Base-Backbone interact. energy: 0.854 local terms energy: -71.386082 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -166.031300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.031300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.031300 (E_RNA) where: Base-Base interactions energy: -103.568 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.183 local terms energy: -62.280255 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -8.614 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -112.895844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.895844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.895844 (E_RNA) where: Base-Base interactions energy: -39.796 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.118 local terms energy: -72.981860 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -12.929 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: 383 Temperature: 1.200000 Total energy: -94.721977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.721977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.721977 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -26.510 Base-Backbone interact. energy: 1.020 local terms energy: -53.397436 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -100.360862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.360862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.360862 (E_RNA) where: Base-Base interactions energy: -43.629 where: short stacking energy: -43.629 Base-Backbone interact. energy: -0.166 local terms energy: -56.565856 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -9.785 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -11.879 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: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -96.964691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.964691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.964691 (E_RNA) where: Base-Base interactions energy: -51.647 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.464 local terms energy: -44.852990 where: bonds (distance) C4'-P energy: -8.530 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -6.678 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -74.199757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.199757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.199757 (E_RNA) where: Base-Base interactions energy: -29.754 where: short stacking energy: -21.248 Base-Backbone interact. energy: 0.065 local terms energy: -44.511410 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: 1.090 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: 384 Temperature: 0.900000 Total energy: -219.960758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.960758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.960758 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -61.882 Base-Backbone interact. energy: -0.112 local terms energy: -73.746806 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -18.543 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -209.251028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.251028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.251028 (E_RNA) where: Base-Base interactions energy: -134.215 where: short stacking energy: -61.156 Base-Backbone interact. energy: -0.045 local terms energy: -74.990490 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -198.699722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.699722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.699722 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -56.150 Base-Backbone interact. energy: -0.155 local terms energy: -67.346592 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -198.000546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.000546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.000546 (E_RNA) where: Base-Base interactions energy: -125.625 where: short stacking energy: -66.581 Base-Backbone interact. energy: -0.004 local terms energy: -72.371623 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -180.694800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.694800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.694800 (E_RNA) where: Base-Base interactions energy: -115.926 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.147 local terms energy: -64.622412 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -9.657 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -99.638443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.638443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.638443 (E_RNA) where: Base-Base interactions energy: -46.008 where: short stacking energy: -21.844 Base-Backbone interact. energy: -0.333 local terms energy: -53.297430 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -87.746226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.746226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.746226 (E_RNA) where: Base-Base interactions energy: -35.953 where: short stacking energy: -33.047 Base-Backbone interact. energy: -0.474 local terms energy: -51.319508 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -90.540870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.540870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.540870 (E_RNA) where: Base-Base interactions energy: -44.268 where: short stacking energy: -34.158 Base-Backbone interact. energy: -0.890 local terms energy: -45.382393 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -82.659548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.659548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.659548 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -36.450 Base-Backbone interact. energy: -0.093 local terms energy: -45.750855 where: bonds (distance) C4'-P energy: -7.496 bonds (distance) P-C4' energy: -10.664 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -85.394165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.394165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.394165 (E_RNA) where: Base-Base interactions energy: -33.986 where: short stacking energy: -33.986 Base-Backbone interact. energy: -0.185 local terms energy: -51.223473 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -6.648 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: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -206.539307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.539307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.539307 (E_RNA) where: Base-Base interactions energy: -144.629 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.037 local terms energy: -61.873411 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -17.054 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: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -211.817567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.817567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.817567 (E_RNA) where: Base-Base interactions energy: -144.192 where: short stacking energy: -63.753 Base-Backbone interact. energy: -0.019 local terms energy: -67.606744 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -196.821421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.821421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.821421 (E_RNA) where: Base-Base interactions energy: -126.777 where: short stacking energy: -52.217 Base-Backbone interact. energy: -0.275 local terms energy: -69.769524 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -191.499031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.499031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.499031 (E_RNA) where: Base-Base interactions energy: -128.192 where: short stacking energy: -56.153 Base-Backbone interact. energy: -0.023 local terms energy: -63.284403 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -189.066770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.066770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.066770 (E_RNA) where: Base-Base interactions energy: -121.164 where: short stacking energy: -57.819 Base-Backbone interact. energy: -0.374 local terms energy: -67.527914 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -98.758913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.758913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.758913 (E_RNA) where: Base-Base interactions energy: -47.026 where: short stacking energy: -34.962 Base-Backbone interact. energy: 0.718 local terms energy: -52.451474 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -93.927269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.927269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.927269 (E_RNA) where: Base-Base interactions energy: -38.503 where: short stacking energy: -32.144 Base-Backbone interact. energy: -0.322 local terms energy: -55.102830 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -92.580092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.580092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.580092 (E_RNA) where: Base-Base interactions energy: -31.845 where: short stacking energy: -31.361 Base-Backbone interact. energy: -0.001 local terms energy: -60.733947 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -3.086 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -87.909760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.909760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.909760 (E_RNA) where: Base-Base interactions energy: -35.320 where: short stacking energy: -35.320 Base-Backbone interact. energy: -0.001 local terms energy: -52.587872 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -7.486 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: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -74.391620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.391620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.391620 (E_RNA) where: Base-Base interactions energy: -25.412 where: short stacking energy: -21.330 Base-Backbone interact. energy: -0.230 local terms energy: -48.750106 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -220.438109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.438109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.438109 (E_RNA) where: Base-Base interactions energy: -148.741 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.061 local terms energy: -71.635949 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -16.423 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: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -205.122440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.122440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.122440 (E_RNA) where: Base-Base interactions energy: -135.157 where: short stacking energy: -69.138 Base-Backbone interact. energy: -0.662 local terms energy: -69.303380 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -205.569333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.569333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.569333 (E_RNA) where: Base-Base interactions energy: -130.627 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.129 local terms energy: -74.813866 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -20.407 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -198.519136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.519136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.519136 (E_RNA) where: Base-Base interactions energy: -117.212 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.051 local terms energy: -81.256308 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -11.157 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -167.256606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.256606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.256606 (E_RNA) where: Base-Base interactions energy: -106.515 where: short stacking energy: -46.439 Base-Backbone interact. energy: -0.103 local terms energy: -60.637860 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -10.570 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -98.017053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.017053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.017053 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -34.299 Base-Backbone interact. energy: -0.190 local terms energy: -57.035553 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -85.203704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.203704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.203704 (E_RNA) where: Base-Base interactions energy: -33.007 where: short stacking energy: -33.007 Base-Backbone interact. energy: 0.048 local terms energy: -52.244700 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -5.045 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: 386 Temperature: 1.250000 Total energy: -86.363495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.363495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.363495 (E_RNA) where: Base-Base interactions energy: -28.534 where: short stacking energy: -23.591 Base-Backbone interact. energy: -0.622 local terms energy: -57.207431 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -94.689950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.689950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.689950 (E_RNA) where: Base-Base interactions energy: -35.588 where: short stacking energy: -35.507 Base-Backbone interact. energy: -0.100 local terms energy: -59.001376 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -79.043303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.043303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.043303 (E_RNA) where: Base-Base interactions energy: -32.153 where: short stacking energy: -31.117 Base-Backbone interact. energy: -0.093 local terms energy: -46.797016 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -228.671443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.671443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.671443 (E_RNA) where: Base-Base interactions energy: -163.973 where: short stacking energy: -68.195 Base-Backbone interact. energy: 0.750 local terms energy: -65.448996 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -0.397 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -218.484478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.484478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.484478 (E_RNA) where: Base-Base interactions energy: -150.024 where: short stacking energy: -66.532 Base-Backbone interact. energy: -0.216 local terms energy: -68.245294 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -192.817525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.817525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.817525 (E_RNA) where: Base-Base interactions energy: -123.821 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.391 local terms energy: -68.605667 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -11.278 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -190.154912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.154912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.154912 (E_RNA) where: Base-Base interactions energy: -127.116 where: short stacking energy: -60.030 Base-Backbone interact. energy: -0.416 local terms energy: -62.622888 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -179.419076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.419076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.419076 (E_RNA) where: Base-Base interactions energy: -105.514 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.015 local terms energy: -73.890691 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -108.720018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720018 (E_RNA) where: Base-Base interactions energy: -52.133 where: short stacking energy: -52.133 Base-Backbone interact. energy: -0.087 local terms energy: -56.500125 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -10.220 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -87.877549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.877549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.877549 (E_RNA) where: Base-Base interactions energy: -36.973 where: short stacking energy: -30.404 Base-Backbone interact. energy: -0.593 local terms energy: -50.311138 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -5.772 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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -86.066590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.066590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.066590 (E_RNA) where: Base-Base interactions energy: -39.287 where: short stacking energy: -30.688 Base-Backbone interact. energy: -0.719 local terms energy: -46.060878 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -4.380 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -87.367535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.367535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.367535 (E_RNA) where: Base-Base interactions energy: -32.370 where: short stacking energy: -32.103 Base-Backbone interact. energy: -0.154 local terms energy: -54.843467 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -87.606007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.606007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.606007 (E_RNA) where: Base-Base interactions energy: -42.465 where: short stacking energy: -19.872 Base-Backbone interact. energy: -0.276 local terms energy: -44.864963 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: 2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -213.931917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.931917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.931917 (E_RNA) where: Base-Base interactions energy: -137.419 where: short stacking energy: -68.781 Base-Backbone interact. energy: -0.197 local terms energy: -76.316826 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -215.962948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.962948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.962948 (E_RNA) where: Base-Base interactions energy: -148.885 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.060 local terms energy: -67.017576 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -187.021140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.021140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.021140 (E_RNA) where: Base-Base interactions energy: -120.804 where: short stacking energy: -66.665 Base-Backbone interact. energy: 0.615 local terms energy: -66.832197 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -186.180357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.180357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.180357 (E_RNA) where: Base-Base interactions energy: -122.529 where: short stacking energy: -50.738 Base-Backbone interact. energy: 1.619 local terms energy: -65.270326 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -161.321445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.321445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.321445 (E_RNA) where: Base-Base interactions energy: -111.658 where: short stacking energy: -43.496 Base-Backbone interact. energy: -0.133 local terms energy: -49.530619 where: bonds (distance) C4'-P energy: -8.597 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -6.853 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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -90.441509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.441509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.441509 (E_RNA) where: Base-Base interactions energy: -30.029 where: short stacking energy: -30.029 Base-Backbone interact. energy: -0.002 local terms energy: -60.410195 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -104.381665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.381665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.381665 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -31.202 Base-Backbone interact. energy: 0.103 local terms energy: -51.604630 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -5.011 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -95.700894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.700894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.700894 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -29.064 Base-Backbone interact. energy: -0.425 local terms energy: -49.930034 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -85.610620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.610620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.610620 (E_RNA) where: Base-Base interactions energy: -27.898 where: short stacking energy: -27.404 Base-Backbone interact. energy: -0.159 local terms energy: -57.553892 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -81.373204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.373204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.373204 (E_RNA) where: Base-Base interactions energy: -30.428 where: short stacking energy: -27.108 Base-Backbone interact. energy: -0.001 local terms energy: -50.943590 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -208.820798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.820798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.820798 (E_RNA) where: Base-Base interactions energy: -132.183 where: short stacking energy: -53.472 Base-Backbone interact. energy: -0.059 local terms energy: -76.578353 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -200.421566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.421566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.421566 (E_RNA) where: Base-Base interactions energy: -123.231 where: short stacking energy: -64.155 Base-Backbone interact. energy: -0.009 local terms energy: -77.181312 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -199.089009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.089009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.089009 (E_RNA) where: Base-Base interactions energy: -137.279 where: short stacking energy: -60.094 Base-Backbone interact. energy: 1.160 local terms energy: -62.969787 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -11.468 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -181.104369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.104369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.104369 (E_RNA) where: Base-Base interactions energy: -111.137 where: short stacking energy: -49.791 Base-Backbone interact. energy: -0.247 local terms energy: -69.720422 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -13.951 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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -183.900143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.900143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.900143 (E_RNA) where: Base-Base interactions energy: -121.071 where: short stacking energy: -54.676 Base-Backbone interact. energy: -0.328 local terms energy: -62.501836 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -14.354 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -117.596540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.596540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.596540 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -40.298 Base-Backbone interact. energy: -0.127 local terms energy: -49.258313 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -4.525 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: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -96.735849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.735849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.735849 (E_RNA) where: Base-Base interactions energy: -35.086 where: short stacking energy: -35.086 Base-Backbone interact. energy: -0.198 local terms energy: -61.451776 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -4.754 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -87.522451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.522451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.522451 (E_RNA) where: Base-Base interactions energy: -38.328 where: short stacking energy: -18.138 Base-Backbone interact. energy: -0.075 local terms energy: -49.119568 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -0.077 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: 389 Temperature: 1.300000 Total energy: -76.944947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.944947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.944947 (E_RNA) where: Base-Base interactions energy: -33.254 where: short stacking energy: -28.197 Base-Backbone interact. energy: 0.554 local terms energy: -44.245452 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -8.510 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -75.136823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.136823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.136823 (E_RNA) where: Base-Base interactions energy: -24.801 where: short stacking energy: -24.801 Base-Backbone interact. energy: -0.324 local terms energy: -50.011764 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -212.478946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.478946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.478946 (E_RNA) where: Base-Base interactions energy: -133.012 where: short stacking energy: -57.990 Base-Backbone interact. energy: -0.183 local terms energy: -79.283775 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -200.305522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.305522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.305522 (E_RNA) where: Base-Base interactions energy: -133.163 where: short stacking energy: -55.145 Base-Backbone interact. energy: 0.878 local terms energy: -68.020773 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -196.320887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.320887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.320887 (E_RNA) where: Base-Base interactions energy: -128.998 where: short stacking energy: -58.599 Base-Backbone interact. energy: -0.091 local terms energy: -67.231625 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -167.828341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.828341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.828341 (E_RNA) where: Base-Base interactions energy: -103.714 where: short stacking energy: -58.831 Base-Backbone interact. energy: -0.002 local terms energy: -64.112327 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -3.971 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -172.150804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.150804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.150804 (E_RNA) where: Base-Base interactions energy: -102.548 where: short stacking energy: -49.454 Base-Backbone interact. energy: -0.293 local terms energy: -69.309731 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -109.924885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.924885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.924885 (E_RNA) where: Base-Base interactions energy: -54.495 where: short stacking energy: -50.551 Base-Backbone interact. energy: -0.137 local terms energy: -55.292869 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -13.049 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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -91.494917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.494917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.494917 (E_RNA) where: Base-Base interactions energy: -36.001 where: short stacking energy: -30.872 Base-Backbone interact. energy: -0.933 local terms energy: -54.561245 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -5.567 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -81.591477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.591477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.591477 (E_RNA) where: Base-Base interactions energy: -28.347 where: short stacking energy: -22.895 Base-Backbone interact. energy: 1.492 local terms energy: -54.736499 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -80.652256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.652256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.652256 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -30.912 Base-Backbone interact. energy: -0.114 local terms energy: -48.742531 where: bonds (distance) C4'-P energy: -6.750 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -4.220 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -101.081120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.081120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.081120 (E_RNA) where: Base-Base interactions energy: -50.405 where: short stacking energy: -23.891 Base-Backbone interact. energy: -0.027 local terms energy: -50.649126 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -206.204334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.204334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.204334 (E_RNA) where: Base-Base interactions energy: -133.489 where: short stacking energy: -65.800 Base-Backbone interact. energy: -0.062 local terms energy: -72.652664 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -21.055 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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -199.456730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.456730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.456730 (E_RNA) where: Base-Base interactions energy: -129.091 where: short stacking energy: -56.935 Base-Backbone interact. energy: -0.198 local terms energy: -70.167476 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -198.647926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.647926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.647926 (E_RNA) where: Base-Base interactions energy: -120.955 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.676 local terms energy: -77.016619 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -19.514 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -176.734858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.734858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.734858 (E_RNA) where: Base-Base interactions energy: -104.882 where: short stacking energy: -51.324 Base-Backbone interact. energy: -0.051 local terms energy: -71.801272 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -173.021485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.021485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.021485 (E_RNA) where: Base-Base interactions energy: -108.110 where: short stacking energy: -50.233 Base-Backbone interact. energy: -0.070 local terms energy: -64.841209 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -97.043576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.043576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.043576 (E_RNA) where: Base-Base interactions energy: -42.682 where: short stacking energy: -42.437 Base-Backbone interact. energy: -0.041 local terms energy: -54.319910 where: bonds (distance) C4'-P energy: -9.512 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -6.530 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: 391 Temperature: 1.200000 Total energy: -93.990214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.990214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.990214 (E_RNA) where: Base-Base interactions energy: -41.793 where: short stacking energy: -26.163 Base-Backbone interact. energy: -0.554 local terms energy: -51.643831 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -1.707 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: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -85.991946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.991946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.991946 (E_RNA) where: Base-Base interactions energy: -29.235 where: short stacking energy: -23.739 Base-Backbone interact. energy: 0.066 local terms energy: -56.823561 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -76.883608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.883608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.883608 (E_RNA) where: Base-Base interactions energy: -21.892 where: short stacking energy: -21.892 Base-Backbone interact. energy: -0.115 local terms energy: -54.876829 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -94.044333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.044333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.044333 (E_RNA) where: Base-Base interactions energy: -55.411 where: short stacking energy: -25.026 Base-Backbone interact. energy: 0.923 local terms energy: -39.555591 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -4.807 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -197.158996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.158996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.158996 (E_RNA) where: Base-Base interactions energy: -124.540 where: short stacking energy: -51.048 Base-Backbone interact. energy: -0.066 local terms energy: -72.553350 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -15.246 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -186.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.436107 (E_RNA) where: Base-Base interactions energy: -117.990 where: short stacking energy: -61.237 Base-Backbone interact. energy: -0.049 local terms energy: -68.397542 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -198.324635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.324635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.324635 (E_RNA) where: Base-Base interactions energy: -122.792 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.495 local terms energy: -75.037621 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -200.836624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.836624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.836624 (E_RNA) where: Base-Base interactions energy: -131.512 where: short stacking energy: -64.550 Base-Backbone interact. energy: -0.001 local terms energy: -69.323677 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -19.901 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -191.900221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.900221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.900221 (E_RNA) where: Base-Base interactions energy: -127.091 where: short stacking energy: -53.086 Base-Backbone interact. energy: 0.821 local terms energy: -65.629973 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -13.902 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -91.452509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.452509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.452509 (E_RNA) where: Base-Base interactions energy: -48.764 where: short stacking energy: -22.221 Base-Backbone interact. energy: -0.116 local terms energy: -42.572097 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: 3.939 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -97.028323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.028323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.028323 (E_RNA) where: Base-Base interactions energy: -32.974 where: short stacking energy: -32.822 Base-Backbone interact. energy: -0.458 local terms energy: -63.596566 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -80.457987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.457987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.457987 (E_RNA) where: Base-Base interactions energy: -31.914 where: short stacking energy: -24.650 Base-Backbone interact. energy: 1.788 local terms energy: -50.332446 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: 0.931 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -83.806185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.806185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.806185 (E_RNA) where: Base-Base interactions energy: -27.821 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.208 local terms energy: -55.776532 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -10.636 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -77.956286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.956286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.956286 (E_RNA) where: Base-Base interactions energy: -25.814 where: short stacking energy: -25.814 Base-Backbone interact. energy: -0.326 local terms energy: -51.816594 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -7.575 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -211.536432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.536432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.536432 (E_RNA) where: Base-Base interactions energy: -136.047 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.045 local terms energy: -75.444488 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -17.313 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -205.433597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.433597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.433597 (E_RNA) where: Base-Base interactions energy: -127.327 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.681 local terms energy: -77.425556 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -174.155997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.155997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.155997 (E_RNA) where: Base-Base interactions energy: -113.970 where: short stacking energy: -49.432 Base-Backbone interact. energy: -0.151 local terms energy: -60.035873 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -10.805 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -187.446608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.446608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.446608 (E_RNA) where: Base-Base interactions energy: -119.957 where: short stacking energy: -52.044 Base-Backbone interact. energy: -1.484 local terms energy: -66.005586 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -15.066 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -179.926259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.926259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.926259 (E_RNA) where: Base-Base interactions energy: -121.614 where: short stacking energy: -44.662 Base-Backbone interact. energy: -0.072 local terms energy: -58.239798 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -96.286485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.286485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.286485 (E_RNA) where: Base-Base interactions energy: -42.258 where: short stacking energy: -39.524 Base-Backbone interact. energy: -0.108 local terms energy: -53.921365 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -99.023066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.023066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.023066 (E_RNA) where: Base-Base interactions energy: -43.886 where: short stacking energy: -29.576 Base-Backbone interact. energy: 0.967 local terms energy: -56.104320 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -82.148786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.148786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.148786 (E_RNA) where: Base-Base interactions energy: -33.623 where: short stacking energy: -27.073 Base-Backbone interact. energy: -0.021 local terms energy: -48.504898 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -100.546572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.546572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.546572 (E_RNA) where: Base-Base interactions energy: -50.400 where: short stacking energy: -31.949 Base-Backbone interact. energy: 2.147 local terms energy: -52.293818 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -84.291785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.291785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.291785 (E_RNA) where: Base-Base interactions energy: -32.933 where: short stacking energy: -32.933 Base-Backbone interact. energy: -0.209 local terms energy: -51.149495 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -6.228 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -204.009561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.009561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.009561 (E_RNA) where: Base-Base interactions energy: -132.166 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.121 local terms energy: -71.722291 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -209.055064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.055064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.055064 (E_RNA) where: Base-Base interactions energy: -133.608 where: short stacking energy: -69.566 Base-Backbone interact. energy: -0.002 local terms energy: -75.444653 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -19.671 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -185.578746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.578746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.578746 (E_RNA) where: Base-Base interactions energy: -115.557 where: short stacking energy: -48.369 Base-Backbone interact. energy: -0.014 local terms energy: -70.007412 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -181.584880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.584880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.584880 (E_RNA) where: Base-Base interactions energy: -109.132 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.001 local terms energy: -72.452518 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -174.724419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.724419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.724419 (E_RNA) where: Base-Base interactions energy: -113.465 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.075 local terms energy: -61.185373 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -3.382 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -121.714849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.714849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.714849 (E_RNA) where: Base-Base interactions energy: -67.647 where: short stacking energy: -41.978 Base-Backbone interact. energy: -0.122 local terms energy: -53.946383 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -91.762133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.762133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.762133 (E_RNA) where: Base-Base interactions energy: -44.630 where: short stacking energy: -28.510 Base-Backbone interact. energy: -0.333 local terms energy: -46.799400 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -80.021708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.021708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.021708 (E_RNA) where: Base-Base interactions energy: -35.759 where: short stacking energy: -23.181 Base-Backbone interact. energy: -0.576 local terms energy: -43.686564 where: bonds (distance) C4'-P energy: -8.097 bonds (distance) P-C4' energy: -9.963 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -78.548667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.548667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.548667 (E_RNA) where: Base-Base interactions energy: -20.958 where: short stacking energy: -20.958 Base-Backbone interact. energy: -1.182 local terms energy: -56.408436 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -78.554103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.554103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.554103 (E_RNA) where: Base-Base interactions energy: -25.726 where: short stacking energy: -24.954 Base-Backbone interact. energy: 0.279 local terms energy: -53.106810 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -5.096 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -209.175216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.175216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.175216 (E_RNA) where: Base-Base interactions energy: -142.317 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.046 local terms energy: -66.812624 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -18.220 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: 395 Temperature: 0.950000 Total energy: -198.499395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.499395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.499395 (E_RNA) where: Base-Base interactions energy: -125.740 where: short stacking energy: -58.878 Base-Backbone interact. energy: -0.456 local terms energy: -72.303594 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -203.899056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.899056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.899056 (E_RNA) where: Base-Base interactions energy: -132.996 where: short stacking energy: -62.226 Base-Backbone interact. energy: 0.431 local terms energy: -71.334121 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -22.091 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: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -191.347718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.347718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.347718 (E_RNA) where: Base-Base interactions energy: -119.846 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.606 local terms energy: -70.896349 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -172.597250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.597250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.597250 (E_RNA) where: Base-Base interactions energy: -119.114 where: short stacking energy: -55.281 Base-Backbone interact. energy: -0.288 local terms energy: -53.195464 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -2.157 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -106.553396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.553396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.553396 (E_RNA) where: Base-Base interactions energy: -51.505 where: short stacking energy: -38.920 Base-Backbone interact. energy: -0.176 local terms energy: -54.873068 where: bonds (distance) C4'-P energy: -8.954 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -108.325589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.325589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.325589 (E_RNA) where: Base-Base interactions energy: -51.858 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.081 local terms energy: -56.386473 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -4.362 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -81.680115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.680115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.680115 (E_RNA) where: Base-Base interactions energy: -28.787 where: short stacking energy: -22.863 Base-Backbone interact. energy: -0.953 local terms energy: -51.939980 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -2.062 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: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -78.421167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.421167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.421167 (E_RNA) where: Base-Base interactions energy: -30.012 where: short stacking energy: -30.012 Base-Backbone interact. energy: -0.166 local terms energy: -48.243471 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -3.319 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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -87.130733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.130733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.130733 (E_RNA) where: Base-Base interactions energy: -51.607 where: short stacking energy: -22.765 Base-Backbone interact. energy: 2.133 local terms energy: -37.656838 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -220.906077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.906077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.906077 (E_RNA) where: Base-Base interactions energy: -149.260 where: short stacking energy: -63.662 Base-Backbone interact. energy: -1.344 local terms energy: -70.301911 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -199.702731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.702731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.702731 (E_RNA) where: Base-Base interactions energy: -131.209 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.112 local terms energy: -68.381808 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -212.950953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.950953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.950953 (E_RNA) where: Base-Base interactions energy: -146.345 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.033 local terms energy: -66.573088 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -18.384 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -188.060447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.060447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.060447 (E_RNA) where: Base-Base interactions energy: -128.784 where: short stacking energy: -57.664 Base-Backbone interact. energy: -0.240 local terms energy: -59.037363 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -173.311609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.311609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.311609 (E_RNA) where: Base-Base interactions energy: -106.081 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.097 local terms energy: -67.134258 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -99.973026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.973026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.973026 (E_RNA) where: Base-Base interactions energy: -41.908 where: short stacking energy: -41.908 Base-Backbone interact. energy: -0.337 local terms energy: -57.728091 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -102.886675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.886675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.886675 (E_RNA) where: Base-Base interactions energy: -43.715 where: short stacking energy: -43.715 Base-Backbone interact. energy: -0.101 local terms energy: -59.070889 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -88.289709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.289709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.289709 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -20.995 Base-Backbone interact. energy: -0.031 local terms energy: -53.788901 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -106.422862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.422862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.422862 (E_RNA) where: Base-Base interactions energy: -57.540 where: short stacking energy: -21.090 Base-Backbone interact. energy: -0.316 local terms energy: -48.566332 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -73.853810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.853810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.853810 (E_RNA) where: Base-Base interactions energy: -28.785 where: short stacking energy: -22.508 Base-Backbone interact. energy: -0.122 local terms energy: -44.946664 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -206.616037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.616037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.616037 (E_RNA) where: Base-Base interactions energy: -140.842 where: short stacking energy: -56.853 Base-Backbone interact. energy: -0.054 local terms energy: -65.719969 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -16.740 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -200.790599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.790599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.790599 (E_RNA) where: Base-Base interactions energy: -124.696 where: short stacking energy: -59.126 Base-Backbone interact. energy: -0.083 local terms energy: -76.011486 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -201.009986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.009986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.009986 (E_RNA) where: Base-Base interactions energy: -129.086 where: short stacking energy: -60.252 Base-Backbone interact. energy: -0.225 local terms energy: -71.699101 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -18.176 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -191.939342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.939342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.939342 (E_RNA) where: Base-Base interactions energy: -126.940 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.115 local terms energy: -64.885061 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -178.242966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.242966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.242966 (E_RNA) where: Base-Base interactions energy: -115.891 where: short stacking energy: -44.464 Base-Backbone interact. energy: -0.430 local terms energy: -61.921685 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -13.968 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -118.530923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.530923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.530923 (E_RNA) where: Base-Base interactions energy: -58.472 where: short stacking energy: -27.313 Base-Backbone interact. energy: 0.168 local terms energy: -60.226905 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -96.805510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.805510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.805510 (E_RNA) where: Base-Base interactions energy: -46.636 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.185 local terms energy: -49.983838 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -9.988 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -94.267867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.267867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.267867 (E_RNA) where: Base-Base interactions energy: -53.553 where: short stacking energy: -29.414 Base-Backbone interact. energy: -0.366 local terms energy: -40.348686 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -3.652 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -77.627643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.627643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.627643 (E_RNA) where: Base-Base interactions energy: -21.626 where: short stacking energy: -20.228 Base-Backbone interact. energy: -0.413 local terms energy: -55.588843 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -74.107680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.107680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.107680 (E_RNA) where: Base-Base interactions energy: -22.765 where: short stacking energy: -22.765 Base-Backbone interact. energy: -0.044 local terms energy: -51.298679 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: 3.612 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -217.881927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.881927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.881927 (E_RNA) where: Base-Base interactions energy: -139.352 where: short stacking energy: -65.272 Base-Backbone interact. energy: -1.039 local terms energy: -77.490637 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -17.934 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: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -209.345951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.345951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.345951 (E_RNA) where: Base-Base interactions energy: -137.243 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.006 local terms energy: -72.097330 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -16.844 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: 398 Temperature: 1.000000 Total energy: -200.036430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.036430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.036430 (E_RNA) where: Base-Base interactions energy: -143.356 where: short stacking energy: -61.939 Base-Backbone interact. energy: -0.026 local terms energy: -56.653993 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -11.217 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -195.436307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.436307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.436307 (E_RNA) where: Base-Base interactions energy: -128.672 where: short stacking energy: -59.333 Base-Backbone interact. energy: -0.027 local terms energy: -66.737991 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -175.185499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.185499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.185499 (E_RNA) where: Base-Base interactions energy: -112.227 where: short stacking energy: -51.072 Base-Backbone interact. energy: -0.105 local terms energy: -62.853980 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -12.009 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -98.904707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.904707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.904707 (E_RNA) where: Base-Base interactions energy: -42.410 where: short stacking energy: -31.969 Base-Backbone interact. energy: -0.315 local terms energy: -56.179609 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -5.559 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: 398 Temperature: 1.200000 Total energy: -90.131939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.131939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.131939 (E_RNA) where: Base-Base interactions energy: -31.283 where: short stacking energy: -31.283 Base-Backbone interact. energy: -0.203 local terms energy: -58.645900 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -98.311642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.311642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.311642 (E_RNA) where: Base-Base interactions energy: -41.173 where: short stacking energy: -35.973 Base-Backbone interact. energy: -1.095 local terms energy: -56.043054 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -6.889 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: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -90.209803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.209803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.209803 (E_RNA) where: Base-Base interactions energy: -36.158 where: short stacking energy: -36.037 Base-Backbone interact. energy: -0.150 local terms energy: -53.901959 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -80.807614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.807614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.807614 (E_RNA) where: Base-Base interactions energy: -40.429 where: short stacking energy: -31.084 Base-Backbone interact. energy: 2.797 local terms energy: -43.175268 where: bonds (distance) C4'-P energy: -9.532 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -210.183986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.183986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.183986 (E_RNA) where: Base-Base interactions energy: -137.311 where: short stacking energy: -58.831 Base-Backbone interact. energy: -0.020 local terms energy: -72.853108 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -16.114 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -210.769505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.769505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.769505 (E_RNA) where: Base-Base interactions energy: -144.971 where: short stacking energy: -54.418 Base-Backbone interact. energy: -0.081 local terms energy: -65.717339 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -10.219 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -186.346079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.346079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.346079 (E_RNA) where: Base-Base interactions energy: -120.540 where: short stacking energy: -49.195 Base-Backbone interact. energy: -0.064 local terms energy: -65.741378 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -5.856 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -192.678578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.678578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.678578 (E_RNA) where: Base-Base interactions energy: -121.595 where: short stacking energy: -58.233 Base-Backbone interact. energy: 0.869 local terms energy: -71.953154 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -183.905317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.905317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.905317 (E_RNA) where: Base-Base interactions energy: -123.736 where: short stacking energy: -51.661 Base-Backbone interact. energy: -0.142 local terms energy: -60.027601 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -115.609986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.609986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.609986 (E_RNA) where: Base-Base interactions energy: -63.871 where: short stacking energy: -28.821 Base-Backbone interact. energy: -0.149 local terms energy: -51.589546 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -9.153 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -103.814768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.814768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.814768 (E_RNA) where: Base-Base interactions energy: -58.361 where: short stacking energy: -41.545 Base-Backbone interact. energy: 0.064 local terms energy: -45.517767 where: bonds (distance) C4'-P energy: -7.851 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -6.858 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -93.588772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.588772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.588772 (E_RNA) where: Base-Base interactions energy: -32.395 where: short stacking energy: -30.636 Base-Backbone interact. energy: -0.013 local terms energy: -61.180877 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -11.305 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -75.501977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.501977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.501977 (E_RNA) where: Base-Base interactions energy: -26.903 where: short stacking energy: -22.180 Base-Backbone interact. energy: -0.143 local terms energy: -48.456134 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -11.025 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -3.792 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -81.185859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.185859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.185859 (E_RNA) where: Base-Base interactions energy: -32.632 where: short stacking energy: -29.465 Base-Backbone interact. energy: -0.048 local terms energy: -48.506171 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -7.497 flat angles C4'-P-C4' energy: -5.504 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -11.133 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -212.667880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.667880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.667880 (E_RNA) where: Base-Base interactions energy: -142.590 where: short stacking energy: -66.256 Base-Backbone interact. energy: -0.152 local terms energy: -69.925990 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -200.417472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.417472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.417472 (E_RNA) where: Base-Base interactions energy: -135.392 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.506 local terms energy: -64.519102 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -12.344 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -184.855509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.855509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.855509 (E_RNA) where: Base-Base interactions energy: -116.019 where: short stacking energy: -54.752 Base-Backbone interact. energy: -0.678 local terms energy: -68.158524 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -182.233179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.233179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.233179 (E_RNA) where: Base-Base interactions energy: -117.246 where: short stacking energy: -50.060 Base-Backbone interact. energy: -0.556 local terms energy: -64.431551 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -10.190 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -15.162 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: 400 Temperature: 1.100000 Total energy: -197.069184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.069184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.069184 (E_RNA) where: Base-Base interactions energy: -135.029 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.096 local terms energy: -61.943979 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -96.556787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.556787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.556787 (E_RNA) where: Base-Base interactions energy: -38.162 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.093 local terms energy: -58.301151 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -119.219574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.219574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.219574 (E_RNA) where: Base-Base interactions energy: -68.351 where: short stacking energy: -46.347 Base-Backbone interact. energy: -0.311 local terms energy: -50.557841 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -81.349547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.349547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.349547 (E_RNA) where: Base-Base interactions energy: -30.114 where: short stacking energy: -26.023 Base-Backbone interact. energy: -0.635 local terms energy: -50.600754 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -9.590 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -0.953 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: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -78.993184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.993184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.993184 (E_RNA) where: Base-Base interactions energy: -34.333 where: short stacking energy: -20.242 Base-Backbone interact. energy: 1.754 local terms energy: -46.413825 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -2.124 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: 400 Temperature: 1.350000 Total energy: -73.179737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.179737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.179737 (E_RNA) where: Base-Base interactions energy: -37.013 where: short stacking energy: -18.391 Base-Backbone interact. energy: 0.844 local terms energy: -37.010984 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: 2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -221.771414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.771414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.771414 (E_RNA) where: Base-Base interactions energy: -150.785 where: short stacking energy: -71.432 Base-Backbone interact. energy: 0.755 local terms energy: -71.741074 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -196.759272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.759272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.759272 (E_RNA) where: Base-Base interactions energy: -125.615 where: short stacking energy: -55.491 Base-Backbone interact. energy: -0.020 local terms energy: -71.123329 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -195.464761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.464761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.464761 (E_RNA) where: Base-Base interactions energy: -120.554 where: short stacking energy: -55.096 Base-Backbone interact. energy: -0.069 local terms energy: -74.841276 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -19.809 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: 401 Temperature: 1.050000 Total energy: -194.355439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.355439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.355439 (E_RNA) where: Base-Base interactions energy: -124.307 where: short stacking energy: -58.499 Base-Backbone interact. energy: -0.095 local terms energy: -69.953222 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -15.944 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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -173.194701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.194701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.194701 (E_RNA) where: Base-Base interactions energy: -108.321 where: short stacking energy: -50.998 Base-Backbone interact. energy: -0.102 local terms energy: -64.772481 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -101.726718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.726718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.726718 (E_RNA) where: Base-Base interactions energy: -54.974 where: short stacking energy: -34.219 Base-Backbone interact. energy: -0.572 local terms energy: -46.180618 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -95.074689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.074689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.074689 (E_RNA) where: Base-Base interactions energy: -45.229 where: short stacking energy: -22.957 Base-Backbone interact. energy: 1.208 local terms energy: -51.054467 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -107.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.505691 (E_RNA) where: Base-Base interactions energy: -57.142 where: short stacking energy: -28.227 Base-Backbone interact. energy: -0.647 local terms energy: -49.716433 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -78.831208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.831208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.831208 (E_RNA) where: Base-Base interactions energy: -21.306 where: short stacking energy: -21.306 Base-Backbone interact. energy: 0.171 local terms energy: -57.696274 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -74.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.828354 (E_RNA) where: Base-Base interactions energy: -30.823 where: short stacking energy: -16.364 Base-Backbone interact. energy: 0.711 local terms energy: -44.717008 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: 1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -222.308624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.308624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.308624 (E_RNA) where: Base-Base interactions energy: -148.042 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.107 local terms energy: -74.159424 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -21.345 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: 402 Temperature: 0.950000 Total energy: -198.921180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.921180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.921180 (E_RNA) where: Base-Base interactions energy: -129.033 where: short stacking energy: -48.124 Base-Backbone interact. energy: -0.173 local terms energy: -69.714943 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -214.636361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.636361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.636361 (E_RNA) where: Base-Base interactions energy: -141.041 where: short stacking energy: -70.797 Base-Backbone interact. energy: -0.101 local terms energy: -73.494276 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -18.518 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -184.963417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.963417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.963417 (E_RNA) where: Base-Base interactions energy: -120.266 where: short stacking energy: -57.872 Base-Backbone interact. energy: -0.054 local terms energy: -64.644206 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -167.992518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.992518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.992518 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -51.628 Base-Backbone interact. energy: -0.239 local terms energy: -66.592360 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -119.618408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.618408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.618408 (E_RNA) where: Base-Base interactions energy: -65.984 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.223 local terms energy: -53.411306 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -93.890357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.890357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.890357 (E_RNA) where: Base-Base interactions energy: -39.000 where: short stacking energy: -39.000 Base-Backbone interact. energy: -0.220 local terms energy: -54.670193 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -80.457874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.457874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.457874 (E_RNA) where: Base-Base interactions energy: -25.051 where: short stacking energy: -22.851 Base-Backbone interact. energy: 0.213 local terms energy: -55.619314 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -84.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.325440 (E_RNA) where: Base-Base interactions energy: -35.293 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.070 local terms energy: -48.962615 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -80.181868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.181868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.181868 (E_RNA) where: Base-Base interactions energy: -38.090 where: short stacking energy: -30.184 Base-Backbone interact. energy: -0.179 local terms energy: -41.912637 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -1.992 tors. eta vs tors. theta energy: -3.225 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: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -218.806246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.806246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.806246 (E_RNA) where: Base-Base interactions energy: -140.166 where: short stacking energy: -70.708 Base-Backbone interact. energy: -0.295 local terms energy: -78.345516 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -202.878823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.878823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.878823 (E_RNA) where: Base-Base interactions energy: -133.007 where: short stacking energy: -57.813 Base-Backbone interact. energy: -0.104 local terms energy: -69.767917 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -206.967571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.967571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.967571 (E_RNA) where: Base-Base interactions energy: -134.966 where: short stacking energy: -51.627 Base-Backbone interact. energy: -0.403 local terms energy: -71.599133 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -203.601310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.601310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.601310 (E_RNA) where: Base-Base interactions energy: -138.873 where: short stacking energy: -63.919 Base-Backbone interact. energy: -0.057 local terms energy: -64.671837 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -18.341 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -161.715055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.715055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.715055 (E_RNA) where: Base-Base interactions energy: -99.105 where: short stacking energy: -43.666 Base-Backbone interact. energy: -0.156 local terms energy: -62.454498 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -9.973 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -9.476 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -93.102448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.102448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.102448 (E_RNA) where: Base-Base interactions energy: -38.019 where: short stacking energy: -38.019 Base-Backbone interact. energy: -0.104 local terms energy: -54.978931 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -137.125745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.125745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.125745 (E_RNA) where: Base-Base interactions energy: -84.286 where: short stacking energy: -33.844 Base-Backbone interact. energy: -0.991 local terms energy: -51.849026 where: bonds (distance) C4'-P energy: -9.095 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -7.407 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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -91.095195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.095195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.095195 (E_RNA) where: Base-Base interactions energy: -35.137 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.131 local terms energy: -55.826702 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -94.960856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.960856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.960856 (E_RNA) where: Base-Base interactions energy: -44.819 where: short stacking energy: -31.090 Base-Backbone interact. energy: -0.975 local terms energy: -49.167612 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -83.684798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.684798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.684798 (E_RNA) where: Base-Base interactions energy: -30.753 where: short stacking energy: -30.753 Base-Backbone interact. energy: 0.499 local terms energy: -53.430250 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -216.206744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.206744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.206744 (E_RNA) where: Base-Base interactions energy: -142.554 where: short stacking energy: -60.650 Base-Backbone interact. energy: -0.896 local terms energy: -72.756394 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -14.798 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -204.647496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.647496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.647496 (E_RNA) where: Base-Base interactions energy: -140.697 where: short stacking energy: -63.953 Base-Backbone interact. energy: -0.011 local terms energy: -63.939638 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -1.573 tors. eta vs tors. theta energy: -19.212 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: 404 Temperature: 1.000000 Total energy: -207.695070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.695070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.695070 (E_RNA) where: Base-Base interactions energy: -130.613 where: short stacking energy: -59.249 Base-Backbone interact. energy: -0.007 local terms energy: -77.074999 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -20.618 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -191.359589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.359589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.359589 (E_RNA) where: Base-Base interactions energy: -123.718 where: short stacking energy: -51.028 Base-Backbone interact. energy: -0.117 local terms energy: -67.525396 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -14.357 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -176.055043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.055043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.055043 (E_RNA) where: Base-Base interactions energy: -108.734 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.083 local terms energy: -67.237940 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -4.787 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -99.117998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.117998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.117998 (E_RNA) where: Base-Base interactions energy: -42.470 where: short stacking energy: -37.679 Base-Backbone interact. energy: -1.920 local terms energy: -54.728742 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -111.302976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.302976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.302976 (E_RNA) where: Base-Base interactions energy: -67.164 where: short stacking energy: -30.000 Base-Backbone interact. energy: -0.925 local terms energy: -43.214650 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -83.726335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.726335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.726335 (E_RNA) where: Base-Base interactions energy: -39.383 where: short stacking energy: -29.093 Base-Backbone interact. energy: -0.234 local terms energy: -44.109419 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: 1.723 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -109.884347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.884347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.884347 (E_RNA) where: Base-Base interactions energy: -62.857 where: short stacking energy: -47.657 Base-Backbone interact. energy: 2.352 local terms energy: -49.379413 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -9.721 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: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -84.822756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.822756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.822756 (E_RNA) where: Base-Base interactions energy: -28.059 where: short stacking energy: -24.595 Base-Backbone interact. energy: -0.035 local terms energy: -56.728203 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -6.732 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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -202.507492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.507492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.507492 (E_RNA) where: Base-Base interactions energy: -125.191 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.508 local terms energy: -76.808105 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -17.498 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: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -205.545609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.545609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.545609 (E_RNA) where: Base-Base interactions energy: -125.871 where: short stacking energy: -66.012 Base-Backbone interact. energy: -0.016 local terms energy: -79.658954 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -21.961 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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -196.240682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.240682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.240682 (E_RNA) where: Base-Base interactions energy: -125.206 where: short stacking energy: -54.712 Base-Backbone interact. energy: -0.261 local terms energy: -70.774462 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -16.027 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -184.222439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.222439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.222439 (E_RNA) where: Base-Base interactions energy: -113.999 where: short stacking energy: -56.025 Base-Backbone interact. energy: -0.041 local terms energy: -70.182705 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -18.296 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -164.848766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.848766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.848766 (E_RNA) where: Base-Base interactions energy: -106.875 where: short stacking energy: -45.483 Base-Backbone interact. energy: -0.227 local terms energy: -57.746365 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -10.709 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -98.916318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.916318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.916318 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -35.510 Base-Backbone interact. energy: -0.065 local terms energy: -60.898829 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -132.324605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.324605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.324605 (E_RNA) where: Base-Base interactions energy: -79.810 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.173 local terms energy: -52.341743 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -10.507 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: 405 Temperature: 1.250000 Total energy: -81.809572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.809572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.809572 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -32.696 Base-Backbone interact. energy: -0.029 local terms energy: -46.663329 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -3.524 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: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -97.956224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.956224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.956224 (E_RNA) where: Base-Base interactions energy: -39.603 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.005 local terms energy: -58.347878 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -75.668310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.668310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.668310 (E_RNA) where: Base-Base interactions energy: -31.125 where: short stacking energy: -31.125 Base-Backbone interact. energy: -0.088 local terms energy: -44.456059 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -3.801 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: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -206.047660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.047660 (E_RNA) where: Base-Base interactions energy: -131.277 where: short stacking energy: -62.522 Base-Backbone interact. energy: -0.001 local terms energy: -74.769322 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -191.014716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.014716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.014716 (E_RNA) where: Base-Base interactions energy: -116.991 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.008 local terms energy: -74.015013 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -189.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.891907 (E_RNA) where: Base-Base interactions energy: -126.017 where: short stacking energy: -61.748 Base-Backbone interact. energy: 0.238 local terms energy: -64.113736 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -183.945233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.945233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.945233 (E_RNA) where: Base-Base interactions energy: -123.208 where: short stacking energy: -47.009 Base-Backbone interact. energy: -0.571 local terms energy: -60.166179 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -197.109148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.109148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.109148 (E_RNA) where: Base-Base interactions energy: -125.842 where: short stacking energy: -51.461 Base-Backbone interact. energy: -0.641 local terms energy: -70.625315 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -98.100846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.100846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.100846 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -41.083 Base-Backbone interact. energy: -0.055 local terms energy: -54.233880 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -10.295 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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -93.278060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.278060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.278060 (E_RNA) where: Base-Base interactions energy: -40.058 where: short stacking energy: -25.751 Base-Backbone interact. energy: -0.458 local terms energy: -52.762304 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -4.080 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -120.212248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.212248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.212248 (E_RNA) where: Base-Base interactions energy: -58.119 where: short stacking energy: -32.752 Base-Backbone interact. energy: -0.084 local terms energy: -62.009534 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -3.699 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -82.577672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.577672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.577672 (E_RNA) where: Base-Base interactions energy: -32.729 where: short stacking energy: -32.729 Base-Backbone interact. energy: -0.114 local terms energy: -49.735303 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -69.843193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.843193 (E_RNA) where: Base-Base interactions energy: -25.118 where: short stacking energy: -21.394 Base-Backbone interact. energy: 0.432 local terms energy: -45.156680 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -9.556 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -213.024097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.024097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.024097 (E_RNA) where: Base-Base interactions energy: -145.274 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.068 local terms energy: -67.682446 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -206.072591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.072591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.072591 (E_RNA) where: Base-Base interactions energy: -133.016 where: short stacking energy: -59.794 Base-Backbone interact. energy: -0.578 local terms energy: -72.478853 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -19.634 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -199.309318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.309318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.309318 (E_RNA) where: Base-Base interactions energy: -127.671 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.120 local terms energy: -71.517622 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -17.002 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: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -198.688397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.688397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.688397 (E_RNA) where: Base-Base interactions energy: -132.274 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.266 local terms energy: -66.148260 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -177.500016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.500016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.500016 (E_RNA) where: Base-Base interactions energy: -117.642 where: short stacking energy: -46.611 Base-Backbone interact. energy: -0.256 local terms energy: -59.602075 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -14.536 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -123.922902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.922902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.922902 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -32.791 Base-Backbone interact. energy: -0.996 local terms energy: -58.067997 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -2.493 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -91.040751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.040751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.040751 (E_RNA) where: Base-Base interactions energy: -33.495 where: short stacking energy: -33.495 Base-Backbone interact. energy: -0.147 local terms energy: -57.398386 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -87.754506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.754506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.754506 (E_RNA) where: Base-Base interactions energy: -38.712 where: short stacking energy: -38.209 Base-Backbone interact. energy: 0.273 local terms energy: -49.315039 where: bonds (distance) C4'-P energy: -6.592 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -98.091557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.091557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.091557 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -35.736 Base-Backbone interact. energy: 0.599 local terms energy: -52.203005 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -91.900910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.900910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.900910 (E_RNA) where: Base-Base interactions energy: -36.460 where: short stacking energy: -36.460 Base-Backbone interact. energy: 0.058 local terms energy: -55.498934 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -8.419 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -212.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.095751 (E_RNA) where: Base-Base interactions energy: -134.242 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.013 local terms energy: -77.840824 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -20.732 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -202.635383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.635383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.635383 (E_RNA) where: Base-Base interactions energy: -135.630 where: short stacking energy: -62.804 Base-Backbone interact. energy: -0.082 local terms energy: -66.923749 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -192.563064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.563064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.563064 (E_RNA) where: Base-Base interactions energy: -131.557 where: short stacking energy: -48.273 Base-Backbone interact. energy: -0.393 local terms energy: -60.613507 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -179.785609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.785609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.785609 (E_RNA) where: Base-Base interactions energy: -115.714 where: short stacking energy: -56.281 Base-Backbone interact. energy: -0.432 local terms energy: -63.639343 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -15.869 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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -191.430560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.430560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.430560 (E_RNA) where: Base-Base interactions energy: -125.884 where: short stacking energy: -51.523 Base-Backbone interact. energy: -0.111 local terms energy: -65.435861 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -119.855081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.855081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.855081 (E_RNA) where: Base-Base interactions energy: -65.463 where: short stacking energy: -39.954 Base-Backbone interact. energy: -0.344 local terms energy: -54.048467 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -5.505 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -89.230058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.230058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.230058 (E_RNA) where: Base-Base interactions energy: -42.524 where: short stacking energy: -32.636 Base-Backbone interact. energy: -0.557 local terms energy: -46.148666 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -82.474434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.474434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.474434 (E_RNA) where: Base-Base interactions energy: -26.353 where: short stacking energy: -27.450 Base-Backbone interact. energy: -0.110 local terms energy: -56.010638 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -85.795747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.795747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.795747 (E_RNA) where: Base-Base interactions energy: -38.676 where: short stacking energy: -20.627 Base-Backbone interact. energy: -0.161 local terms energy: -46.958439 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -77.206183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.206183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.206183 (E_RNA) where: Base-Base interactions energy: -27.011 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.117 local terms energy: -50.077919 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -9.208 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -211.567592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.567592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.567592 (E_RNA) where: Base-Base interactions energy: -133.446 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.002 local terms energy: -78.119529 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -20.985 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -199.922125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.922125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.922125 (E_RNA) where: Base-Base interactions energy: -136.119 where: short stacking energy: -59.046 Base-Backbone interact. energy: -1.256 local terms energy: -62.547602 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -202.187419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.187419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.187419 (E_RNA) where: Base-Base interactions energy: -137.908 where: short stacking energy: -59.503 Base-Backbone interact. energy: -0.265 local terms energy: -64.013518 where: bonds (distance) C4'-P energy: -9.259 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -197.512635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.512635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.512635 (E_RNA) where: Base-Base interactions energy: -129.523 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.033 local terms energy: -67.956956 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -176.661634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.661634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.661634 (E_RNA) where: Base-Base interactions energy: -114.741 where: short stacking energy: -59.563 Base-Backbone interact. energy: -0.102 local terms energy: -61.818816 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -98.663133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.663133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.663133 (E_RNA) where: Base-Base interactions energy: -47.179 where: short stacking energy: -44.388 Base-Backbone interact. energy: -0.471 local terms energy: -51.013399 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -5.573 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -112.758425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.758425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.758425 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -36.256 Base-Backbone interact. energy: -0.069 local terms energy: -47.803431 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -80.519252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.519252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.519252 (E_RNA) where: Base-Base interactions energy: -26.624 where: short stacking energy: -26.624 Base-Backbone interact. energy: 1.096 local terms energy: -54.990739 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -94.015144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.015144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.015144 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.202 local terms energy: -51.468065 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -3.787 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -98.531042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.531042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.531042 (E_RNA) where: Base-Base interactions energy: -45.870 where: short stacking energy: -32.206 Base-Backbone interact. energy: -0.273 local terms energy: -52.388248 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -11.048 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: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -212.564714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.564714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.564714 (E_RNA) where: Base-Base interactions energy: -131.999 where: short stacking energy: -66.186 Base-Backbone interact. energy: -0.002 local terms energy: -80.564505 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -212.616199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.616199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.616199 (E_RNA) where: Base-Base interactions energy: -137.581 where: short stacking energy: -66.812 Base-Backbone interact. energy: 0.297 local terms energy: -75.332126 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -206.845828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.845828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.845828 (E_RNA) where: Base-Base interactions energy: -131.696 where: short stacking energy: -61.309 Base-Backbone interact. energy: 0.067 local terms energy: -75.217657 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -180.882309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.882309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.882309 (E_RNA) where: Base-Base interactions energy: -111.740 where: short stacking energy: -52.296 Base-Backbone interact. energy: -0.113 local terms energy: -69.029868 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -15.727 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -175.738917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.738917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.738917 (E_RNA) where: Base-Base interactions energy: -96.754 where: short stacking energy: -48.759 Base-Backbone interact. energy: -0.214 local terms energy: -78.770268 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -109.019512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.019512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.019512 (E_RNA) where: Base-Base interactions energy: -49.799 where: short stacking energy: -50.209 Base-Backbone interact. energy: -0.265 local terms energy: -58.955582 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -128.322833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.322833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.322833 (E_RNA) where: Base-Base interactions energy: -78.328 where: short stacking energy: -32.378 Base-Backbone interact. energy: 0.217 local terms energy: -50.211746 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -8.086 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -102.914968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.914968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.914968 (E_RNA) where: Base-Base interactions energy: -53.106 where: short stacking energy: -28.918 Base-Backbone interact. energy: -0.261 local terms energy: -49.547474 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -77.499798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.499798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.499798 (E_RNA) where: Base-Base interactions energy: -25.525 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.125 local terms energy: -51.849231 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -2.896 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -85.753713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.753713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.753713 (E_RNA) where: Base-Base interactions energy: -34.122 where: short stacking energy: -33.273 Base-Backbone interact. energy: -0.204 local terms energy: -51.427244 where: bonds (distance) C4'-P energy: -7.541 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -212.207629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.207629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.207629 (E_RNA) where: Base-Base interactions energy: -136.064 where: short stacking energy: -60.575 Base-Backbone interact. energy: -0.602 local terms energy: -75.541947 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -196.113352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.113352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.113352 (E_RNA) where: Base-Base interactions energy: -112.190 where: short stacking energy: -57.004 Base-Backbone interact. energy: -0.043 local terms energy: -83.880707 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -213.729504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.729504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.729504 (E_RNA) where: Base-Base interactions energy: -137.609 where: short stacking energy: -64.046 Base-Backbone interact. energy: 0.241 local terms energy: -76.360909 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -16.105 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: 411 Temperature: 1.050000 Total energy: -191.417745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.417745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.417745 (E_RNA) where: Base-Base interactions energy: -123.927 where: short stacking energy: -57.859 Base-Backbone interact. energy: -0.110 local terms energy: -67.380599 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -15.798 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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -171.622236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.622236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.622236 (E_RNA) where: Base-Base interactions energy: -106.808 where: short stacking energy: -53.162 Base-Backbone interact. energy: -0.084 local terms energy: -64.729872 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -152.829781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.829781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.829781 (E_RNA) where: Base-Base interactions energy: -97.291 where: short stacking energy: -48.749 Base-Backbone interact. energy: 0.997 local terms energy: -56.535547 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -8.649 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -88.871689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.871689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.871689 (E_RNA) where: Base-Base interactions energy: -42.175 where: short stacking energy: -38.389 Base-Backbone interact. energy: -0.046 local terms energy: -46.651003 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -9.617 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -105.102164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.102164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.102164 (E_RNA) where: Base-Base interactions energy: -53.516 where: short stacking energy: -23.952 Base-Backbone interact. energy: -0.340 local terms energy: -51.245651 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -88.821946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.821946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.821946 (E_RNA) where: Base-Base interactions energy: -34.283 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.176 local terms energy: -54.362448 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -6.371 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -73.806978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.806978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.806978 (E_RNA) where: Base-Base interactions energy: -27.284 where: short stacking energy: -25.972 Base-Backbone interact. energy: -0.380 local terms energy: -46.143371 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: 1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -211.754745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.754745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.754745 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -65.379 Base-Backbone interact. energy: -0.135 local terms energy: -74.834847 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -204.799863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.799863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.799863 (E_RNA) where: Base-Base interactions energy: -131.851 where: short stacking energy: -61.603 Base-Backbone interact. energy: -0.001 local terms energy: -72.947443 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -201.879273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.879273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.879273 (E_RNA) where: Base-Base interactions energy: -133.959 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.152 local terms energy: -67.768440 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -17.597 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -189.418875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.418875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.418875 (E_RNA) where: Base-Base interactions energy: -124.998 where: short stacking energy: -58.723 Base-Backbone interact. energy: -0.965 local terms energy: -63.455820 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -9.269 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -171.368024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.368024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.368024 (E_RNA) where: Base-Base interactions energy: -107.531 where: short stacking energy: -48.922 Base-Backbone interact. energy: -0.025 local terms energy: -63.811619 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -165.062070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.062070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.062070 (E_RNA) where: Base-Base interactions energy: -104.885 where: short stacking energy: -47.018 Base-Backbone interact. energy: -0.133 local terms energy: -60.043927 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -7.193 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -93.912506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.912506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.912506 (E_RNA) where: Base-Base interactions energy: -34.904 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.029 local terms energy: -58.979428 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -101.907070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.907070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.907070 (E_RNA) where: Base-Base interactions energy: -38.967 where: short stacking energy: -28.202 Base-Backbone interact. energy: -0.218 local terms energy: -62.721846 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -86.148129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.148129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.148129 (E_RNA) where: Base-Base interactions energy: -34.363 where: short stacking energy: -19.107 Base-Backbone interact. energy: -0.074 local terms energy: -51.710957 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -78.588564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.588564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.588564 (E_RNA) where: Base-Base interactions energy: -32.819 where: short stacking energy: -18.926 Base-Backbone interact. energy: 0.388 local terms energy: -46.157109 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: 2.589 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -212.525576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.525576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.525576 (E_RNA) where: Base-Base interactions energy: -133.129 where: short stacking energy: -62.430 Base-Backbone interact. energy: -0.036 local terms energy: -79.360409 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -210.985631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.985631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.985631 (E_RNA) where: Base-Base interactions energy: -138.371 where: short stacking energy: -66.726 Base-Backbone interact. energy: -0.067 local terms energy: -72.547486 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -196.847906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.847906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.847906 (E_RNA) where: Base-Base interactions energy: -124.139 where: short stacking energy: -58.337 Base-Backbone interact. energy: -0.054 local terms energy: -72.655540 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -16.717 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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -184.254729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.254729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.254729 (E_RNA) where: Base-Base interactions energy: -121.435 where: short stacking energy: -54.211 Base-Backbone interact. energy: -0.107 local terms energy: -62.712795 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -14.025 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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -173.880626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.880626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.880626 (E_RNA) where: Base-Base interactions energy: -116.211 where: short stacking energy: -49.166 Base-Backbone interact. energy: -0.091 local terms energy: -57.578432 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -10.723 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -168.627996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.627996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.627996 (E_RNA) where: Base-Base interactions energy: -105.112 where: short stacking energy: -55.629 Base-Backbone interact. energy: -0.017 local terms energy: -63.498885 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -88.727558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.727558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.727558 (E_RNA) where: Base-Base interactions energy: -34.387 where: short stacking energy: -34.201 Base-Backbone interact. energy: -0.053 local terms energy: -54.286944 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -81.984712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.984712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.984712 (E_RNA) where: Base-Base interactions energy: -29.949 where: short stacking energy: -27.083 Base-Backbone interact. energy: 0.024 local terms energy: -52.060090 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -81.460143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.460143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.460143 (E_RNA) where: Base-Base interactions energy: -33.366 where: short stacking energy: -23.050 Base-Backbone interact. energy: -0.251 local terms energy: -47.843275 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: 1.625 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -78.127100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.127100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.127100 (E_RNA) where: Base-Base interactions energy: -21.865 where: short stacking energy: -22.508 Base-Backbone interact. energy: -0.024 local terms energy: -56.238499 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -215.064784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.064784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.064784 (E_RNA) where: Base-Base interactions energy: -133.693 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.399 local terms energy: -80.972929 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -20.985 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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -216.022495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.022495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.022495 (E_RNA) where: Base-Base interactions energy: -139.393 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.004 local terms energy: -76.626194 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -20.066 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -195.153849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.153849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.153849 (E_RNA) where: Base-Base interactions energy: -118.285 where: short stacking energy: -62.947 Base-Backbone interact. energy: 0.093 local terms energy: -76.961721 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -201.008265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.008265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.008265 (E_RNA) where: Base-Base interactions energy: -135.834 where: short stacking energy: -62.156 Base-Backbone interact. energy: -0.073 local terms energy: -65.100846 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -6.224 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -178.255827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.255827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.255827 (E_RNA) where: Base-Base interactions energy: -111.240 where: short stacking energy: -60.997 Base-Backbone interact. energy: -0.063 local terms energy: -66.952905 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -177.446796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.446796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.446796 (E_RNA) where: Base-Base interactions energy: -106.412 where: short stacking energy: -51.826 Base-Backbone interact. energy: -0.012 local terms energy: -71.022176 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -15.724 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -84.647919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.647919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.647919 (E_RNA) where: Base-Base interactions energy: -35.111 where: short stacking energy: -28.958 Base-Backbone interact. energy: 0.431 local terms energy: -49.968062 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -93.094557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.094557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.094557 (E_RNA) where: Base-Base interactions energy: -35.302 where: short stacking energy: -28.384 Base-Backbone interact. energy: 0.470 local terms energy: -58.262544 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -5.491 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -86.318447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.318447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.318447 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -36.608 Base-Backbone interact. energy: 1.490 local terms energy: -42.300616 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -79.148282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.148282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.148282 (E_RNA) where: Base-Base interactions energy: -27.963 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.288 local terms energy: -50.897167 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -221.503700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.503700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.503700 (E_RNA) where: Base-Base interactions energy: -156.555 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.462 local terms energy: -64.486522 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -6.293 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -201.951246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.951246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.951246 (E_RNA) where: Base-Base interactions energy: -128.078 where: short stacking energy: -56.219 Base-Backbone interact. energy: -0.120 local terms energy: -73.752672 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -11.600 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -207.569136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.569136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.569136 (E_RNA) where: Base-Base interactions energy: -126.251 where: short stacking energy: -61.489 Base-Backbone interact. energy: -0.587 local terms energy: -80.730266 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -178.134609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.134609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.134609 (E_RNA) where: Base-Base interactions energy: -105.224 where: short stacking energy: -56.571 Base-Backbone interact. energy: -1.297 local terms energy: -71.612888 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -12.873 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -185.775801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.775801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.775801 (E_RNA) where: Base-Base interactions energy: -120.701 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.277 local terms energy: -64.798299 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -157.921463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.921463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.921463 (E_RNA) where: Base-Base interactions energy: -101.004 where: short stacking energy: -43.384 Base-Backbone interact. energy: 0.184 local terms energy: -57.101997 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -100.642913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.642913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.642913 (E_RNA) where: Base-Base interactions energy: -45.620 where: short stacking energy: -30.660 Base-Backbone interact. energy: -0.366 local terms energy: -54.657087 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -89.589633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.589633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.589633 (E_RNA) where: Base-Base interactions energy: -41.181 where: short stacking energy: -36.172 Base-Backbone interact. energy: -0.211 local terms energy: -48.197385 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -10.848 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -1.332 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -74.741767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.741767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.741767 (E_RNA) where: Base-Base interactions energy: -29.674 where: short stacking energy: -25.245 Base-Backbone interact. energy: -0.001 local terms energy: -45.066493 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -1.057 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -78.893539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.893539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.893539 (E_RNA) where: Base-Base interactions energy: -36.211 where: short stacking energy: -15.210 Base-Backbone interact. energy: -0.656 local terms energy: -42.026200 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: 2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -218.840465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.840465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.840465 (E_RNA) where: Base-Base interactions energy: -148.392 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.172 local terms energy: -70.276220 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -16.563 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -212.221769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.221769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.221769 (E_RNA) where: Base-Base interactions energy: -131.923 where: short stacking energy: -63.884 Base-Backbone interact. energy: -0.090 local terms energy: -80.208691 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -187.099607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.099607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.099607 (E_RNA) where: Base-Base interactions energy: -110.039 where: short stacking energy: -63.090 Base-Backbone interact. energy: -1.298 local terms energy: -75.762496 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -198.770857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.770857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.770857 (E_RNA) where: Base-Base interactions energy: -137.711 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.310 local terms energy: -60.749353 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -8.801 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -178.661053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.661053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.661053 (E_RNA) where: Base-Base interactions energy: -109.898 where: short stacking energy: -52.854 Base-Backbone interact. energy: -0.026 local terms energy: -68.737255 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -151.030070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.030070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.030070 (E_RNA) where: Base-Base interactions energy: -92.389 where: short stacking energy: -48.199 Base-Backbone interact. energy: -0.116 local terms energy: -58.525065 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -8.550 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -98.107850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.107850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.107850 (E_RNA) where: Base-Base interactions energy: -47.532 where: short stacking energy: -46.701 Base-Backbone interact. energy: 0.547 local terms energy: -51.122758 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -11.352 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: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -82.256061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.256061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.256061 (E_RNA) where: Base-Base interactions energy: -36.573 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.126 local terms energy: -45.557107 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -82.712182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.712182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.712182 (E_RNA) where: Base-Base interactions energy: -36.566 where: short stacking energy: -30.067 Base-Backbone interact. energy: -0.249 local terms energy: -45.897997 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -2.089 tors. eta vs tors. theta energy: -4.010 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -83.774769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.774769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.774769 (E_RNA) where: Base-Base interactions energy: -35.160 where: short stacking energy: -35.160 Base-Backbone interact. energy: -0.153 local terms energy: -48.462290 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -10.025 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -219.549516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.549516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.549516 (E_RNA) where: Base-Base interactions energy: -152.864 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.015 local terms energy: -66.670481 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -20.160 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -204.621055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.621055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.621055 (E_RNA) where: Base-Base interactions energy: -134.222 where: short stacking energy: -56.083 Base-Backbone interact. energy: -0.017 local terms energy: -70.381993 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -19.415 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -181.670100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.670100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.670100 (E_RNA) where: Base-Base interactions energy: -109.591 where: short stacking energy: -51.545 Base-Backbone interact. energy: -1.009 local terms energy: -71.070263 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -202.156562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.156562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.156562 (E_RNA) where: Base-Base interactions energy: -135.632 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.094 local terms energy: -66.430722 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -157.772271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.772271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.772271 (E_RNA) where: Base-Base interactions energy: -94.958 where: short stacking energy: -47.669 Base-Backbone interact. energy: 1.531 local terms energy: -64.345738 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -186.110223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.110223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.110223 (E_RNA) where: Base-Base interactions energy: -109.715 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.849 local terms energy: -75.545353 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -16.920 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -86.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.867806 (E_RNA) where: Base-Base interactions energy: -38.045 where: short stacking energy: -34.211 Base-Backbone interact. energy: -0.297 local terms energy: -48.526421 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -87.179806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.179806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.179806 (E_RNA) where: Base-Base interactions energy: -34.389 where: short stacking energy: -32.870 Base-Backbone interact. energy: -0.095 local terms energy: -52.695072 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -89.707060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.707060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.707060 (E_RNA) where: Base-Base interactions energy: -36.297 where: short stacking energy: -26.097 Base-Backbone interact. energy: -0.171 local terms energy: -53.239018 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -89.136085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.136085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.136085 (E_RNA) where: Base-Base interactions energy: -37.768 where: short stacking energy: -36.436 Base-Backbone interact. energy: 0.101 local terms energy: -51.469672 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -205.599814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.599814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.599814 (E_RNA) where: Base-Base interactions energy: -134.994 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.272 local terms energy: -70.333360 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -198.018454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.018454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.018454 (E_RNA) where: Base-Base interactions energy: -129.552 where: short stacking energy: -55.064 Base-Backbone interact. energy: -1.343 local terms energy: -67.123030 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -185.999607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.999607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.999607 (E_RNA) where: Base-Base interactions energy: -112.923 where: short stacking energy: -57.188 Base-Backbone interact. energy: -0.013 local terms energy: -73.063444 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -16.254 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: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -194.668733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.668733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.668733 (E_RNA) where: Base-Base interactions energy: -130.126 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.262 local terms energy: -64.280763 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -17.693 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -199.952586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.952586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.952586 (E_RNA) where: Base-Base interactions energy: -122.131 where: short stacking energy: -53.649 Base-Backbone interact. energy: -0.007 local terms energy: -77.815273 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -170.718524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.718524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.718524 (E_RNA) where: Base-Base interactions energy: -93.799 where: short stacking energy: -49.792 Base-Backbone interact. energy: -0.048 local terms energy: -76.871974 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -90.403139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.403139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.403139 (E_RNA) where: Base-Base interactions energy: -43.102 where: short stacking energy: -32.878 Base-Backbone interact. energy: -0.013 local terms energy: -47.288433 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -107.623514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.623514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.623514 (E_RNA) where: Base-Base interactions energy: -49.761 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.279 local terms energy: -57.584140 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -93.681935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.681935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.681935 (E_RNA) where: Base-Base interactions energy: -53.293 where: short stacking energy: -32.915 Base-Backbone interact. energy: -0.010 local terms energy: -40.378960 where: bonds (distance) C4'-P energy: -4.272 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -77.259431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.259431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.259431 (E_RNA) where: Base-Base interactions energy: -32.496 where: short stacking energy: -24.579 Base-Backbone interact. energy: -0.105 local terms energy: -44.659162 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -222.711963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.711963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.711963 (E_RNA) where: Base-Base interactions energy: -157.715 where: short stacking energy: -77.648 Base-Backbone interact. energy: -0.481 local terms energy: -64.516230 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -189.931359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.931359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.931359 (E_RNA) where: Base-Base interactions energy: -114.797 where: short stacking energy: -50.967 Base-Backbone interact. energy: -0.227 local terms energy: -74.907040 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -15.058 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -209.631569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.631569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.631569 (E_RNA) where: Base-Base interactions energy: -147.870 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.041 local terms energy: -61.721247 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -11.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -192.430223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.430223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.430223 (E_RNA) where: Base-Base interactions energy: -125.060 where: short stacking energy: -61.438 Base-Backbone interact. energy: -0.209 local terms energy: -67.161500 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -190.373366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.373366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.373366 (E_RNA) where: Base-Base interactions energy: -120.516 where: short stacking energy: -49.166 Base-Backbone interact. energy: -0.946 local terms energy: -68.911018 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -144.029069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.029069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.029069 (E_RNA) where: Base-Base interactions energy: -88.931 where: short stacking energy: -44.164 Base-Backbone interact. energy: -0.176 local terms energy: -54.921325 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -94.298027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.298027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.298027 (E_RNA) where: Base-Base interactions energy: -45.854 where: short stacking energy: -42.521 Base-Backbone interact. energy: -0.293 local terms energy: -48.151700 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -3.631 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: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -94.622216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.622216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.622216 (E_RNA) where: Base-Base interactions energy: -39.125 where: short stacking energy: -39.125 Base-Backbone interact. energy: 0.872 local terms energy: -56.369364 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -83.661238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.661238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.661238 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -19.474 Base-Backbone interact. energy: 0.417 local terms energy: -47.342652 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -86.374580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.374580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.374580 (E_RNA) where: Base-Base interactions energy: -32.144 where: short stacking energy: -32.144 Base-Backbone interact. energy: -0.202 local terms energy: -54.028517 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -222.961411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.961411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.961411 (E_RNA) where: Base-Base interactions energy: -141.396 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.006 local terms energy: -81.559362 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -219.448240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.448240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.448240 (E_RNA) where: Base-Base interactions energy: -143.079 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.038 local terms energy: -76.331347 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -219.854236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.854236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.854236 (E_RNA) where: Base-Base interactions energy: -148.377 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.025 local terms energy: -71.452615 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -175.839805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.839805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.839805 (E_RNA) where: Base-Base interactions energy: -113.141 where: short stacking energy: -51.718 Base-Backbone interact. energy: -0.882 local terms energy: -61.816553 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -207.533831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.533831 (E_RNA) where: Base-Base interactions energy: -139.034 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.029 local terms energy: -68.471064 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -17.536 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: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -164.130446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.130446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.130446 (E_RNA) where: Base-Base interactions energy: -101.522 where: short stacking energy: -48.095 Base-Backbone interact. energy: -0.044 local terms energy: -62.563831 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -98.439174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.439174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.439174 (E_RNA) where: Base-Base interactions energy: -55.232 where: short stacking energy: -38.444 Base-Backbone interact. energy: -0.190 local terms energy: -43.016828 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -5.370 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -78.203649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.203649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.203649 (E_RNA) where: Base-Base interactions energy: -26.829 where: short stacking energy: -22.616 Base-Backbone interact. energy: -0.232 local terms energy: -51.143473 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: 0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -82.486043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.486043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.486043 (E_RNA) where: Base-Base interactions energy: -27.422 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.067 local terms energy: -54.996097 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -74.850104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.850104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.850104 (E_RNA) where: Base-Base interactions energy: -24.983 where: short stacking energy: -24.983 Base-Backbone interact. energy: -0.300 local terms energy: -49.567347 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -207.805508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.805508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.805508 (E_RNA) where: Base-Base interactions energy: -131.345 where: short stacking energy: -61.018 Base-Backbone interact. energy: -0.511 local terms energy: -75.948970 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -21.343 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -223.811986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.811986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.811986 (E_RNA) where: Base-Base interactions energy: -155.473 where: short stacking energy: -66.071 Base-Backbone interact. energy: -0.532 local terms energy: -67.806917 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -195.986184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.986184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.986184 (E_RNA) where: Base-Base interactions energy: -122.723 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.643 local terms energy: -72.619997 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -188.655384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.655384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.655384 (E_RNA) where: Base-Base interactions energy: -115.855 where: short stacking energy: -52.947 Base-Backbone interact. energy: -0.364 local terms energy: -72.436904 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -20.358 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: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -185.606263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.606263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.606263 (E_RNA) where: Base-Base interactions energy: -110.219 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.022 local terms energy: -75.364687 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -162.331274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.331274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.331274 (E_RNA) where: Base-Base interactions energy: -98.677 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.270 local terms energy: -63.384358 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -97.645112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.645112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.645112 (E_RNA) where: Base-Base interactions energy: -37.213 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.200 local terms energy: -60.231216 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -9.839 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -94.919363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.919363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.919363 (E_RNA) where: Base-Base interactions energy: -46.304 where: short stacking energy: -34.007 Base-Backbone interact. energy: -0.945 local terms energy: -47.669936 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -90.338490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.338490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.338490 (E_RNA) where: Base-Base interactions energy: -36.375 where: short stacking energy: -36.375 Base-Backbone interact. energy: -0.006 local terms energy: -53.957148 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -79.925422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.925422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.925422 (E_RNA) where: Base-Base interactions energy: -30.115 where: short stacking energy: -28.928 Base-Backbone interact. energy: -0.094 local terms energy: -49.715925 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -6.611 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: 422 Temperature: 0.900000 Total energy: -219.842398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.842398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.842398 (E_RNA) where: Base-Base interactions energy: -155.630 where: short stacking energy: -60.776 Base-Backbone interact. energy: 0.663 local terms energy: -64.875672 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -212.754781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.754781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.754781 (E_RNA) where: Base-Base interactions energy: -134.059 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.086 local terms energy: -78.609842 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -19.634 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -200.141659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.141659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.141659 (E_RNA) where: Base-Base interactions energy: -130.175 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.353 local terms energy: -69.613001 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -10.439 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -204.549799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.549799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.549799 (E_RNA) where: Base-Base interactions energy: -128.916 where: short stacking energy: -62.166 Base-Backbone interact. energy: -0.071 local terms energy: -75.563290 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -191.633668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.633668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.633668 (E_RNA) where: Base-Base interactions energy: -125.043 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.067 local terms energy: -66.524357 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -169.521960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.521960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.521960 (E_RNA) where: Base-Base interactions energy: -100.063 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.004 local terms energy: -69.454764 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -95.570038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.570038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.570038 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -31.123 Base-Backbone interact. energy: -0.102 local terms energy: -59.442250 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -92.756666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.756666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.756666 (E_RNA) where: Base-Base interactions energy: -42.303 where: short stacking energy: -35.052 Base-Backbone interact. energy: -0.077 local terms energy: -50.376758 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -74.397631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.397631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.397631 (E_RNA) where: Base-Base interactions energy: -26.799 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.142 local terms energy: -47.456571 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -83.834993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.834993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.834993 (E_RNA) where: Base-Base interactions energy: -33.159 where: short stacking energy: -20.141 Base-Backbone interact. energy: -0.617 local terms energy: -50.058990 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -1.084 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -234.549967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.549967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.549967 (E_RNA) where: Base-Base interactions energy: -171.497 where: short stacking energy: -62.663 Base-Backbone interact. energy: -0.040 local terms energy: -63.012766 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -17.181 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: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -206.867145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.867145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.867145 (E_RNA) where: Base-Base interactions energy: -135.452 where: short stacking energy: -60.592 Base-Backbone interact. energy: -0.044 local terms energy: -71.371813 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -205.467919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.467919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.467919 (E_RNA) where: Base-Base interactions energy: -130.347 where: short stacking energy: -55.939 Base-Backbone interact. energy: 0.208 local terms energy: -75.328680 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -202.153494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.153494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.153494 (E_RNA) where: Base-Base interactions energy: -134.038 where: short stacking energy: -58.627 Base-Backbone interact. energy: 0.533 local terms energy: -68.648748 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -182.793091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.793091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.793091 (E_RNA) where: Base-Base interactions energy: -119.434 where: short stacking energy: -52.525 Base-Backbone interact. energy: -0.890 local terms energy: -62.468209 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -16.227 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -160.917867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.917867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.917867 (E_RNA) where: Base-Base interactions energy: -99.073 where: short stacking energy: -50.892 Base-Backbone interact. energy: -0.825 local terms energy: -61.019199 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -11.860 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: 423 Temperature: 1.200000 Total energy: -93.478798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.478798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.478798 (E_RNA) where: Base-Base interactions energy: -45.410 where: short stacking energy: -36.716 Base-Backbone interact. energy: -0.011 local terms energy: -48.057846 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -96.104484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.104484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.104484 (E_RNA) where: Base-Base interactions energy: -49.502 where: short stacking energy: -42.359 Base-Backbone interact. energy: 0.340 local terms energy: -46.941740 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -1.043 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -79.363879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.363879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.363879 (E_RNA) where: Base-Base interactions energy: -29.739 where: short stacking energy: -24.128 Base-Backbone interact. energy: -0.320 local terms energy: -49.304956 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -77.728961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.728961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.728961 (E_RNA) where: Base-Base interactions energy: -33.233 where: short stacking energy: -33.699 Base-Backbone interact. energy: -0.544 local terms energy: -43.951332 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -10.010 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -221.583280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.583280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.583280 (E_RNA) where: Base-Base interactions energy: -155.895 where: short stacking energy: -62.200 Base-Backbone interact. energy: -0.072 local terms energy: -65.616437 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -212.171665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.171665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.171665 (E_RNA) where: Base-Base interactions energy: -141.728 where: short stacking energy: -65.178 Base-Backbone interact. energy: -0.102 local terms energy: -70.341603 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -205.722447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.722447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.722447 (E_RNA) where: Base-Base interactions energy: -129.593 where: short stacking energy: -58.172 Base-Backbone interact. energy: -0.001 local terms energy: -76.128352 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -21.219 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -197.039514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.039514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.039514 (E_RNA) where: Base-Base interactions energy: -124.171 where: short stacking energy: -59.438 Base-Backbone interact. energy: 1.234 local terms energy: -74.102570 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -18.705 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -176.420341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.420341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.420341 (E_RNA) where: Base-Base interactions energy: -111.756 where: short stacking energy: -54.069 Base-Backbone interact. energy: -0.221 local terms energy: -64.444003 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -15.346 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -166.430075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.430075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.430075 (E_RNA) where: Base-Base interactions energy: -116.526 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.131 local terms energy: -49.773127 where: bonds (distance) C4'-P energy: -5.777 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -8.868 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -94.901282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.901282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.901282 (E_RNA) where: Base-Base interactions energy: -38.480 where: short stacking energy: -38.880 Base-Backbone interact. energy: 0.946 local terms energy: -57.367564 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -81.772270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.772270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.772270 (E_RNA) where: Base-Base interactions energy: -27.892 where: short stacking energy: -25.364 Base-Backbone interact. energy: -0.129 local terms energy: -53.750996 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -7.822 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -83.216792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.216792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.216792 (E_RNA) where: Base-Base interactions energy: -38.271 where: short stacking energy: -9.966 Base-Backbone interact. energy: -0.189 local terms energy: -44.756746 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -9.304 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: 2.614 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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -79.008609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.008609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.008609 (E_RNA) where: Base-Base interactions energy: -23.976 where: short stacking energy: -23.346 Base-Backbone interact. energy: -0.011 local terms energy: -55.021855 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -5.332 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -226.002520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.002520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.002520 (E_RNA) where: Base-Base interactions energy: -159.395 where: short stacking energy: -61.695 Base-Backbone interact. energy: -0.779 local terms energy: -65.829037 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -1.345 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -204.949568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.949568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.949568 (E_RNA) where: Base-Base interactions energy: -131.028 where: short stacking energy: -63.631 Base-Backbone interact. energy: -0.012 local terms energy: -73.909444 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -20.453 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -205.817010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.817010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.817010 (E_RNA) where: Base-Base interactions energy: -125.495 where: short stacking energy: -59.169 Base-Backbone interact. energy: -0.004 local terms energy: -80.318000 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -200.491838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.491838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.491838 (E_RNA) where: Base-Base interactions energy: -130.111 where: short stacking energy: -51.982 Base-Backbone interact. energy: 0.596 local terms energy: -70.976257 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -178.049495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.049495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.049495 (E_RNA) where: Base-Base interactions energy: -107.520 where: short stacking energy: -63.553 Base-Backbone interact. energy: 0.153 local terms energy: -70.681875 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -16.509 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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -167.688197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.688197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.688197 (E_RNA) where: Base-Base interactions energy: -103.098 where: short stacking energy: -51.313 Base-Backbone interact. energy: -0.277 local terms energy: -64.312686 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -13.608 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -83.718755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.718755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.718755 (E_RNA) where: Base-Base interactions energy: -31.052 where: short stacking energy: -27.855 Base-Backbone interact. energy: -0.024 local terms energy: -52.642006 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -94.644654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.644654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.644654 (E_RNA) where: Base-Base interactions energy: -41.570 where: short stacking energy: -31.112 Base-Backbone interact. energy: -0.398 local terms energy: -52.676115 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -9.290 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -2.457 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -88.080051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.080051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.080051 (E_RNA) where: Base-Base interactions energy: -38.774 where: short stacking energy: -27.462 Base-Backbone interact. energy: -0.086 local terms energy: -49.219537 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -77.257625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.257625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.257625 (E_RNA) where: Base-Base interactions energy: -23.314 where: short stacking energy: -23.314 Base-Backbone interact. energy: -0.044 local terms energy: -53.900205 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -233.131052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.131052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.131052 (E_RNA) where: Base-Base interactions energy: -161.139 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.014 local terms energy: -71.978713 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -207.725882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.725882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.725882 (E_RNA) where: Base-Base interactions energy: -128.349 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.114 local terms energy: -79.262300 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -22.211 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: 426 Temperature: 1.000000 Total energy: -174.622822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.622822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.622822 (E_RNA) where: Base-Base interactions energy: -109.662 where: short stacking energy: -57.030 Base-Backbone interact. energy: -0.089 local terms energy: -64.872406 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -11.457 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -192.535360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.535360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.535360 (E_RNA) where: Base-Base interactions energy: -125.647 where: short stacking energy: -65.394 Base-Backbone interact. energy: -0.357 local terms energy: -66.531775 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -162.982421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.982421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.982421 (E_RNA) where: Base-Base interactions energy: -98.714 where: short stacking energy: -45.250 Base-Backbone interact. energy: -0.166 local terms energy: -64.102671 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -178.276041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.276041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.276041 (E_RNA) where: Base-Base interactions energy: -121.428 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.663 local terms energy: -56.185209 where: bonds (distance) C4'-P energy: -7.463 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -15.927 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -116.312713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.312713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.312713 (E_RNA) where: Base-Base interactions energy: -55.460 where: short stacking energy: -39.952 Base-Backbone interact. energy: -0.147 local terms energy: -60.705771 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -84.165742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.165742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.165742 (E_RNA) where: Base-Base interactions energy: -30.309 where: short stacking energy: -28.869 Base-Backbone interact. energy: -0.058 local terms energy: -53.798945 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -100.450849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.450849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.450849 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -35.018 Base-Backbone interact. energy: -0.480 local terms energy: -52.433575 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -76.712818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.712818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.712818 (E_RNA) where: Base-Base interactions energy: -26.419 where: short stacking energy: -24.153 Base-Backbone interact. energy: 1.309 local terms energy: -51.603403 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -3.087 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -227.754454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.754454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.754454 (E_RNA) where: Base-Base interactions energy: -165.477 where: short stacking energy: -64.680 Base-Backbone interact. energy: -0.420 local terms energy: -61.857261 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -207.246803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.246803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.246803 (E_RNA) where: Base-Base interactions energy: -138.260 where: short stacking energy: -66.704 Base-Backbone interact. energy: -0.035 local terms energy: -68.951757 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -20.721 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: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -204.388017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.388017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.388017 (E_RNA) where: Base-Base interactions energy: -134.344 where: short stacking energy: -61.172 Base-Backbone interact. energy: -0.594 local terms energy: -69.450154 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -182.285437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.285437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.285437 (E_RNA) where: Base-Base interactions energy: -112.637 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.023 local terms energy: -69.625635 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -15.123 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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -178.574827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.574827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.574827 (E_RNA) where: Base-Base interactions energy: -112.476 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.761 local terms energy: -65.338135 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -182.014825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.014825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.014825 (E_RNA) where: Base-Base interactions energy: -110.587 where: short stacking energy: -59.762 Base-Backbone interact. energy: -0.199 local terms energy: -71.228350 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -16.921 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -100.472527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.472527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.472527 (E_RNA) where: Base-Base interactions energy: -44.479 where: short stacking energy: -34.441 Base-Backbone interact. energy: 1.398 local terms energy: -57.391858 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -5.892 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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -100.012693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.012693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.012693 (E_RNA) where: Base-Base interactions energy: -45.808 where: short stacking energy: -36.594 Base-Backbone interact. energy: -2.752 local terms energy: -51.453387 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -84.684825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.684825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.684825 (E_RNA) where: Base-Base interactions energy: -38.149 where: short stacking energy: -31.498 Base-Backbone interact. energy: -0.088 local terms energy: -46.448352 where: bonds (distance) C4'-P energy: -3.699 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -76.603317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.603317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.603317 (E_RNA) where: Base-Base interactions energy: -33.427 where: short stacking energy: -21.362 Base-Backbone interact. energy: -0.539 local terms energy: -42.637446 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -6.804 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -0.292 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: 428 Temperature: 0.900000 Total energy: -227.303353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.303353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.303353 (E_RNA) where: Base-Base interactions energy: -158.840 where: short stacking energy: -70.263 Base-Backbone interact. energy: -0.022 local terms energy: -68.441104 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -215.778434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.778434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.778434 (E_RNA) where: Base-Base interactions energy: -138.291 where: short stacking energy: -68.485 Base-Backbone interact. energy: -0.100 local terms energy: -77.387944 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -19.826 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: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -214.671050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.671050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.671050 (E_RNA) where: Base-Base interactions energy: -136.708 where: short stacking energy: -65.479 Base-Backbone interact. energy: -0.779 local terms energy: -77.184849 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -185.754518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.754518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.754518 (E_RNA) where: Base-Base interactions energy: -126.088 where: short stacking energy: -53.539 Base-Backbone interact. energy: 0.376 local terms energy: -60.042310 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -198.257872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.257872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.257872 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.199 local terms energy: -71.013027 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -189.425904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.425904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.425904 (E_RNA) where: Base-Base interactions energy: -116.172 where: short stacking energy: -56.899 Base-Backbone interact. energy: -0.005 local terms energy: -73.248411 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -92.074260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.074260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.074260 (E_RNA) where: Base-Base interactions energy: -47.591 where: short stacking energy: -27.037 Base-Backbone interact. energy: -0.146 local terms energy: -44.337617 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -111.545134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.545134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.545134 (E_RNA) where: Base-Base interactions energy: -46.290 where: short stacking energy: -37.362 Base-Backbone interact. energy: -0.085 local terms energy: -65.169528 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -8.680 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -90.803607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.803607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.803607 (E_RNA) where: Base-Base interactions energy: -49.103 where: short stacking energy: -30.093 Base-Backbone interact. energy: -0.872 local terms energy: -40.828623 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -4.015 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -90.893305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.893305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.893305 (E_RNA) where: Base-Base interactions energy: -39.087 where: short stacking energy: -23.751 Base-Backbone interact. energy: -0.837 local terms energy: -50.969813 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -2.552 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: 429 Temperature: 0.900000 Total energy: -228.788032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.788032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.788032 (E_RNA) where: Base-Base interactions energy: -158.374 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.429 local terms energy: -69.984838 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -213.368132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.368132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.368132 (E_RNA) where: Base-Base interactions energy: -144.440 where: short stacking energy: -61.001 Base-Backbone interact. energy: -0.310 local terms energy: -68.618030 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -198.931728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.931728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.931728 (E_RNA) where: Base-Base interactions energy: -131.951 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.007 local terms energy: -66.973831 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -9.713 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -17.453 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: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -195.603452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.603452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.603452 (E_RNA) where: Base-Base interactions energy: -120.131 where: short stacking energy: -59.006 Base-Backbone interact. energy: -0.150 local terms energy: -75.323248 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -186.187074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.187074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.187074 (E_RNA) where: Base-Base interactions energy: -120.302 where: short stacking energy: -51.067 Base-Backbone interact. energy: -0.017 local terms energy: -65.868536 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -16.478 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -189.327854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.327854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.327854 (E_RNA) where: Base-Base interactions energy: -117.743 where: short stacking energy: -55.305 Base-Backbone interact. energy: -0.001 local terms energy: -71.583870 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -91.375420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.375420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.375420 (E_RNA) where: Base-Base interactions energy: -40.051 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.296 local terms energy: -51.028232 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -88.797677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.797677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.797677 (E_RNA) where: Base-Base interactions energy: -32.836 where: short stacking energy: -32.760 Base-Backbone interact. energy: -0.098 local terms energy: -55.863703 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -74.564024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.564024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.564024 (E_RNA) where: Base-Base interactions energy: -24.597 where: short stacking energy: -24.597 Base-Backbone interact. energy: -0.258 local terms energy: -49.708865 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: 3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -67.313364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.313364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.313364 (E_RNA) where: Base-Base interactions energy: -21.390 where: short stacking energy: -19.976 Base-Backbone interact. energy: -0.623 local terms energy: -45.299682 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: 4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -219.203950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.203950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.203950 (E_RNA) where: Base-Base interactions energy: -151.295 where: short stacking energy: -70.833 Base-Backbone interact. energy: 0.178 local terms energy: -68.087385 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -15.340 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: 430 Temperature: 0.950000 Total energy: -201.799289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.799289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.799289 (E_RNA) where: Base-Base interactions energy: -126.856 where: short stacking energy: -54.704 Base-Backbone interact. energy: -0.160 local terms energy: -74.783168 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -198.937326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.937326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.937326 (E_RNA) where: Base-Base interactions energy: -132.056 where: short stacking energy: -61.038 Base-Backbone interact. energy: 0.872 local terms energy: -67.753650 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -194.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.799722 (E_RNA) where: Base-Base interactions energy: -126.292 where: short stacking energy: -59.325 Base-Backbone interact. energy: -0.309 local terms energy: -68.199080 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -17.382 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -193.141350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.141350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.141350 (E_RNA) where: Base-Base interactions energy: -122.016 where: short stacking energy: -56.975 Base-Backbone interact. energy: -0.156 local terms energy: -70.969220 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -145.040650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.040650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.040650 (E_RNA) where: Base-Base interactions energy: -76.850 where: short stacking energy: -41.828 Base-Backbone interact. energy: 0.713 local terms energy: -68.903841 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -91.456269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.456269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.456269 (E_RNA) where: Base-Base interactions energy: -34.991 where: short stacking energy: -32.131 Base-Backbone interact. energy: 1.919 local terms energy: -58.385057 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -8.312 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -77.824496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.824496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.824496 (E_RNA) where: Base-Base interactions energy: -25.406 where: short stacking energy: -25.339 Base-Backbone interact. energy: -0.097 local terms energy: -52.321747 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -85.042743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.042743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.042743 (E_RNA) where: Base-Base interactions energy: -33.542 where: short stacking energy: -33.542 Base-Backbone interact. energy: 1.129 local terms energy: -52.629765 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -80.424437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.424437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.424437 (E_RNA) where: Base-Base interactions energy: -25.930 where: short stacking energy: -22.826 Base-Backbone interact. energy: 0.037 local terms energy: -54.530806 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -2.713 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -224.888625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.888625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.888625 (E_RNA) where: Base-Base interactions energy: -152.161 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.012 local terms energy: -72.715602 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -208.863558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.863558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.863558 (E_RNA) where: Base-Base interactions energy: -134.790 where: short stacking energy: -56.228 Base-Backbone interact. energy: -0.197 local terms energy: -73.876704 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -204.770057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.770057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.770057 (E_RNA) where: Base-Base interactions energy: -133.161 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.150 local terms energy: -71.458827 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -186.330145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.330145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.330145 (E_RNA) where: Base-Base interactions energy: -112.930 where: short stacking energy: -57.426 Base-Backbone interact. energy: 0.016 local terms energy: -73.416884 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -15.570 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: 431 Temperature: 1.100000 Total energy: -176.861819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.861819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.861819 (E_RNA) where: Base-Base interactions energy: -107.989 where: short stacking energy: -55.733 Base-Backbone interact. energy: -0.135 local terms energy: -68.737420 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -136.174779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.174779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.174779 (E_RNA) where: Base-Base interactions energy: -72.349 where: short stacking energy: -32.192 Base-Backbone interact. energy: -0.376 local terms energy: -63.449872 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -4.811 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -81.949684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.949684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.949684 (E_RNA) where: Base-Base interactions energy: -34.256 where: short stacking energy: -27.205 Base-Backbone interact. energy: -0.857 local terms energy: -46.836797 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -81.565826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.565826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.565826 (E_RNA) where: Base-Base interactions energy: -28.071 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.098 local terms energy: -53.397427 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -79.019243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.019243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.019243 (E_RNA) where: Base-Base interactions energy: -26.810 where: short stacking energy: -24.322 Base-Backbone interact. energy: -0.164 local terms energy: -52.045772 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -89.090699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.090699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.090699 (E_RNA) where: Base-Base interactions energy: -36.562 where: short stacking energy: -36.562 Base-Backbone interact. energy: -0.205 local terms energy: -52.323821 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -217.311425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.311425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.311425 (E_RNA) where: Base-Base interactions energy: -148.066 where: short stacking energy: -61.224 Base-Backbone interact. energy: -0.693 local terms energy: -68.552911 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -14.196 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -195.492759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.492759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.492759 (E_RNA) where: Base-Base interactions energy: -122.514 where: short stacking energy: -61.184 Base-Backbone interact. energy: -0.657 local terms energy: -72.321641 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -203.690742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.690742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.690742 (E_RNA) where: Base-Base interactions energy: -135.028 where: short stacking energy: -66.908 Base-Backbone interact. energy: -0.011 local terms energy: -68.651946 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -195.555751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.555751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.555751 (E_RNA) where: Base-Base interactions energy: -123.049 where: short stacking energy: -59.332 Base-Backbone interact. energy: -0.136 local terms energy: -72.371581 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -174.865808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.865808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.865808 (E_RNA) where: Base-Base interactions energy: -113.140 where: short stacking energy: -54.973 Base-Backbone interact. energy: 0.503 local terms energy: -62.228993 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -104.228868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.228868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.228868 (E_RNA) where: Base-Base interactions energy: -54.503 where: short stacking energy: -34.192 Base-Backbone interact. energy: -0.589 local terms energy: -49.136422 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -7.379 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -95.088805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.088805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.088805 (E_RNA) where: Base-Base interactions energy: -38.580 where: short stacking energy: -28.701 Base-Backbone interact. energy: -0.382 local terms energy: -56.126921 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -100.928940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.928940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.928940 (E_RNA) where: Base-Base interactions energy: -41.450 where: short stacking energy: -27.632 Base-Backbone interact. energy: -0.318 local terms energy: -59.160201 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -77.131122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.131122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.131122 (E_RNA) where: Base-Base interactions energy: -27.928 where: short stacking energy: -27.928 Base-Backbone interact. energy: 0.645 local terms energy: -49.848922 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -80.229042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.229042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.229042 (E_RNA) where: Base-Base interactions energy: -30.474 where: short stacking energy: -14.659 Base-Backbone interact. energy: -0.213 local terms energy: -49.542741 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -9.283 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -223.844973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.844973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.844973 (E_RNA) where: Base-Base interactions energy: -160.768 where: short stacking energy: -58.815 Base-Backbone interact. energy: -0.234 local terms energy: -62.842730 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -201.315799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.315799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.315799 (E_RNA) where: Base-Base interactions energy: -132.068 where: short stacking energy: -67.584 Base-Backbone interact. energy: -0.702 local terms energy: -68.545493 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -18.879 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: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -192.074143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.074143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.074143 (E_RNA) where: Base-Base interactions energy: -131.221 where: short stacking energy: -59.205 Base-Backbone interact. energy: -0.593 local terms energy: -60.259747 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -14.540 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -192.096019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.096019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.096019 (E_RNA) where: Base-Base interactions energy: -127.077 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.017 local terms energy: -65.002539 where: bonds (distance) C4'-P energy: -6.358 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -176.289257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.289257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.289257 (E_RNA) where: Base-Base interactions energy: -104.138 where: short stacking energy: -51.819 Base-Backbone interact. energy: -0.799 local terms energy: -71.352398 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -17.509 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -100.544723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.544723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.544723 (E_RNA) where: Base-Base interactions energy: -52.971 where: short stacking energy: -35.279 Base-Backbone interact. energy: -0.946 local terms energy: -46.628129 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -3.503 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -106.808224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.808224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.808224 (E_RNA) where: Base-Base interactions energy: -51.978 where: short stacking energy: -46.241 Base-Backbone interact. energy: -0.110 local terms energy: -54.720595 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -98.827897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.827897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.827897 (E_RNA) where: Base-Base interactions energy: -47.860 where: short stacking energy: -28.624 Base-Backbone interact. energy: -0.228 local terms energy: -50.739487 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -91.021340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.021340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.021340 (E_RNA) where: Base-Base interactions energy: -34.960 where: short stacking energy: -34.248 Base-Backbone interact. energy: -1.054 local terms energy: -55.007412 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -75.907594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.907594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.907594 (E_RNA) where: Base-Base interactions energy: -30.727 where: short stacking energy: -22.434 Base-Backbone interact. energy: -0.221 local terms energy: -44.960413 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -2.320 tors. eta vs tors. theta energy: -1.563 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: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -220.543803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.543803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.543803 (E_RNA) where: Base-Base interactions energy: -146.803 where: short stacking energy: -55.159 Base-Backbone interact. energy: -0.769 local terms energy: -72.971354 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -201.596537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.596537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.596537 (E_RNA) where: Base-Base interactions energy: -129.948 where: short stacking energy: -61.644 Base-Backbone interact. energy: -0.106 local terms energy: -71.543458 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -205.390340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.390340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.390340 (E_RNA) where: Base-Base interactions energy: -136.608 where: short stacking energy: -56.227 Base-Backbone interact. energy: 0.736 local terms energy: -69.518821 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -18.747 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: 434 Temperature: 1.050000 Total energy: -207.516206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.516206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.516206 (E_RNA) where: Base-Base interactions energy: -146.106 where: short stacking energy: -64.106 Base-Backbone interact. energy: -0.004 local terms energy: -61.406128 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -166.457871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.457871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.457871 (E_RNA) where: Base-Base interactions energy: -105.618 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.143 local terms energy: -60.696545 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -95.659727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.659727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.659727 (E_RNA) where: Base-Base interactions energy: -34.584 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.548 local terms energy: -60.527954 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -102.324324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.324324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.324324 (E_RNA) where: Base-Base interactions energy: -36.263 where: short stacking energy: -35.164 Base-Backbone interact. energy: -0.082 local terms energy: -65.979061 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -9.599 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -83.203773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.203773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.203773 (E_RNA) where: Base-Base interactions energy: -32.748 where: short stacking energy: -32.748 Base-Backbone interact. energy: -0.298 local terms energy: -50.157536 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -86.138150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.138150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.138150 (E_RNA) where: Base-Base interactions energy: -36.951 where: short stacking energy: -22.638 Base-Backbone interact. energy: -0.525 local terms energy: -48.662731 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -9.697 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -80.084757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.084757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.084757 (E_RNA) where: Base-Base interactions energy: -37.642 where: short stacking energy: -18.741 Base-Backbone interact. energy: -0.063 local terms energy: -42.380235 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -222.760595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.760595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.760595 (E_RNA) where: Base-Base interactions energy: -158.038 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.091 local terms energy: -64.630876 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -10.217 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -14.852 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -211.548038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.548038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.548038 (E_RNA) where: Base-Base interactions energy: -147.278 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.319 local terms energy: -63.951057 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -207.623080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.623080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.623080 (E_RNA) where: Base-Base interactions energy: -133.385 where: short stacking energy: -66.882 Base-Backbone interact. energy: -0.038 local terms energy: -74.199705 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -172.042326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.042326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.042326 (E_RNA) where: Base-Base interactions energy: -105.056 where: short stacking energy: -56.079 Base-Backbone interact. energy: -0.265 local terms energy: -66.721667 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -196.689543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.689543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.689543 (E_RNA) where: Base-Base interactions energy: -132.317 where: short stacking energy: -59.006 Base-Backbone interact. energy: -0.036 local terms energy: -64.336055 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -97.178342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.178342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.178342 (E_RNA) where: Base-Base interactions energy: -51.582 where: short stacking energy: -38.086 Base-Backbone interact. energy: -0.010 local terms energy: -45.586239 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -1.035 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -86.892623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.892623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.892623 (E_RNA) where: Base-Base interactions energy: -34.701 where: short stacking energy: -30.884 Base-Backbone interact. energy: -0.779 local terms energy: -51.413243 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -86.144579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.144579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.144579 (E_RNA) where: Base-Base interactions energy: -27.959 where: short stacking energy: -25.491 Base-Backbone interact. energy: -0.183 local terms energy: -58.003292 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -85.127467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.127467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.127467 (E_RNA) where: Base-Base interactions energy: -41.091 where: short stacking energy: -38.568 Base-Backbone interact. energy: -0.012 local terms energy: -44.024655 where: bonds (distance) C4'-P energy: -8.939 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -1.951 tors. eta vs tors. theta energy: -9.619 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: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -81.776547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.776547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.776547 (E_RNA) where: Base-Base interactions energy: -32.611 where: short stacking energy: -29.951 Base-Backbone interact. energy: -0.234 local terms energy: -48.931286 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -217.904683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.904683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.904683 (E_RNA) where: Base-Base interactions energy: -142.236 where: short stacking energy: -58.399 Base-Backbone interact. energy: -0.134 local terms energy: -75.534481 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -19.350 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: 436 Temperature: 0.950000 Total energy: -216.884582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.884582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.884582 (E_RNA) where: Base-Base interactions energy: -151.457 where: short stacking energy: -56.025 Base-Backbone interact. energy: -0.489 local terms energy: -64.939034 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -205.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.746120 (E_RNA) where: Base-Base interactions energy: -129.037 where: short stacking energy: -60.689 Base-Backbone interact. energy: -0.016 local terms energy: -76.693417 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -174.546591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.546591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.546591 (E_RNA) where: Base-Base interactions energy: -110.839 where: short stacking energy: -44.293 Base-Backbone interact. energy: -0.657 local terms energy: -63.051206 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -10.048 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -122.672246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.672246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.672246 (E_RNA) where: Base-Base interactions energy: -61.589 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.020 local terms energy: -61.063218 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -8.540 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -172.476160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.476160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.476160 (E_RNA) where: Base-Base interactions energy: -115.189 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.974 local terms energy: -56.313172 where: bonds (distance) C4'-P energy: -7.694 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -101.737787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.737787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.737787 (E_RNA) where: Base-Base interactions energy: -58.626 where: short stacking energy: -35.375 Base-Backbone interact. energy: -0.389 local terms energy: -42.722594 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -96.277355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.277355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.277355 (E_RNA) where: Base-Base interactions energy: -43.728 where: short stacking energy: -39.603 Base-Backbone interact. energy: -0.003 local terms energy: -52.546364 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -8.410 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -88.086394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.086394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.086394 (E_RNA) where: Base-Base interactions energy: -33.672 where: short stacking energy: -33.107 Base-Backbone interact. energy: -0.015 local terms energy: -54.399233 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -76.820102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.820102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.820102 (E_RNA) where: Base-Base interactions energy: -24.540 where: short stacking energy: -21.474 Base-Backbone interact. energy: -0.084 local terms energy: -52.195494 where: bonds (distance) C4'-P energy: -7.802 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -222.044635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.044635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.044635 (E_RNA) where: Base-Base interactions energy: -146.683 where: short stacking energy: -70.787 Base-Backbone interact. energy: -0.011 local terms energy: -75.350470 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -209.799301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.799301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.799301 (E_RNA) where: Base-Base interactions energy: -139.772 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.161 local terms energy: -69.866565 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -207.497418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.497418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.497418 (E_RNA) where: Base-Base interactions energy: -139.520 where: short stacking energy: -45.919 Base-Backbone interact. energy: -0.272 local terms energy: -67.705778 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -171.899379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.899379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.899379 (E_RNA) where: Base-Base interactions energy: -107.132 where: short stacking energy: -49.164 Base-Backbone interact. energy: -0.241 local terms energy: -64.525915 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -8.959 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -152.363111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.363111 (E_RNA) where: Base-Base interactions energy: -103.137 where: short stacking energy: -43.002 Base-Backbone interact. energy: 0.046 local terms energy: -49.271524 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -1.802 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -185.389154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.389154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.389154 (E_RNA) where: Base-Base interactions energy: -121.304 where: short stacking energy: -56.593 Base-Backbone interact. energy: 0.657 local terms energy: -64.741964 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -91.639400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.639400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.639400 (E_RNA) where: Base-Base interactions energy: -30.579 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.975 local terms energy: -60.085133 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -85.919194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.919194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.919194 (E_RNA) where: Base-Base interactions energy: -38.126 where: short stacking energy: -22.671 Base-Backbone interact. energy: 0.689 local terms energy: -48.482169 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -78.372541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.372541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.372541 (E_RNA) where: Base-Base interactions energy: -28.420 where: short stacking energy: -28.182 Base-Backbone interact. energy: -0.021 local terms energy: -49.931108 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -78.748216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.748216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.748216 (E_RNA) where: Base-Base interactions energy: -30.373 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.245 local terms energy: -48.130367 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -0.635 tors. eta vs tors. theta energy: -4.927 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: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -225.467266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.467266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.467266 (E_RNA) where: Base-Base interactions energy: -154.198 where: short stacking energy: -69.357 Base-Backbone interact. energy: 0.222 local terms energy: -71.491323 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -20.241 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -208.784640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.784640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.784640 (E_RNA) where: Base-Base interactions energy: -134.084 where: short stacking energy: -74.048 Base-Backbone interact. energy: -0.006 local terms energy: -74.694072 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -205.209386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.209386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.209386 (E_RNA) where: Base-Base interactions energy: -131.935 where: short stacking energy: -61.743 Base-Backbone interact. energy: -0.844 local terms energy: -72.430517 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -212.329204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.329204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.329204 (E_RNA) where: Base-Base interactions energy: -144.004 where: short stacking energy: -52.092 Base-Backbone interact. energy: -0.094 local terms energy: -68.230836 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -163.313814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.313814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.313814 (E_RNA) where: Base-Base interactions energy: -104.395 where: short stacking energy: -44.229 Base-Backbone interact. energy: -0.385 local terms energy: -58.534098 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -184.582193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.582193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.582193 (E_RNA) where: Base-Base interactions energy: -119.512 where: short stacking energy: -54.940 Base-Backbone interact. energy: -0.695 local terms energy: -64.375146 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -16.172 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -95.204709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.204709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.204709 (E_RNA) where: Base-Base interactions energy: -50.666 where: short stacking energy: -42.339 Base-Backbone interact. energy: 1.782 local terms energy: -46.321340 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -6.519 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -106.369540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.369540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.369540 (E_RNA) where: Base-Base interactions energy: -48.504 where: short stacking energy: -48.504 Base-Backbone interact. energy: -0.204 local terms energy: -57.660786 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -83.869282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.869282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.869282 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -33.692 Base-Backbone interact. energy: 2.218 local terms energy: -51.772067 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -7.848 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -75.311408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.311408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.311408 (E_RNA) where: Base-Base interactions energy: -26.988 where: short stacking energy: -26.203 Base-Backbone interact. energy: -0.123 local terms energy: -48.200667 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -227.954714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.954714 (E_RNA) where: Base-Base interactions energy: -156.898 where: short stacking energy: -75.325 Base-Backbone interact. energy: -0.054 local terms energy: -71.002538 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -209.154968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.154968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.154968 (E_RNA) where: Base-Base interactions energy: -133.450 where: short stacking energy: -64.259 Base-Backbone interact. energy: -0.083 local terms energy: -75.622656 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -20.414 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: 439 Temperature: 1.000000 Total energy: -209.508948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.508948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.508948 (E_RNA) where: Base-Base interactions energy: -131.065 where: short stacking energy: -64.570 Base-Backbone interact. energy: -0.878 local terms energy: -77.565607 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -19.498 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -213.030001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.030001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.030001 (E_RNA) where: Base-Base interactions energy: -146.377 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.074 local terms energy: -66.578718 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -16.619 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: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -160.203297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.203297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.203297 (E_RNA) where: Base-Base interactions energy: -90.324 where: short stacking energy: -46.397 Base-Backbone interact. energy: -0.224 local terms energy: -69.655286 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -11.335 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -178.678124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.678124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.678124 (E_RNA) where: Base-Base interactions energy: -109.725 where: short stacking energy: -47.979 Base-Backbone interact. energy: -0.003 local terms energy: -68.949962 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -114.921001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.921001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.921001 (E_RNA) where: Base-Base interactions energy: -58.638 where: short stacking energy: -23.301 Base-Backbone interact. energy: -0.184 local terms energy: -56.098684 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -102.981403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.981403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.981403 (E_RNA) where: Base-Base interactions energy: -39.804 where: short stacking energy: -39.804 Base-Backbone interact. energy: -0.083 local terms energy: -63.095013 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -83.112207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.112207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.112207 (E_RNA) where: Base-Base interactions energy: -31.212 where: short stacking energy: -30.552 Base-Backbone interact. energy: -0.050 local terms energy: -51.849567 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -8.750 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -8.257 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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -84.882705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.882705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.882705 (E_RNA) where: Base-Base interactions energy: -32.201 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.196 local terms energy: -52.486069 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -215.927576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.927576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.927576 (E_RNA) where: Base-Base interactions energy: -140.969 where: short stacking energy: -59.337 Base-Backbone interact. energy: -0.240 local terms energy: -74.718309 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -208.276930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.276930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.276930 (E_RNA) where: Base-Base interactions energy: -134.151 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.049 local terms energy: -74.076821 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -211.557331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.557331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.557331 (E_RNA) where: Base-Base interactions energy: -146.621 where: short stacking energy: -52.515 Base-Backbone interact. energy: -0.566 local terms energy: -64.370554 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -14.883 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -200.122541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.122541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.122541 (E_RNA) where: Base-Base interactions energy: -126.371 where: short stacking energy: -65.914 Base-Backbone interact. energy: -0.054 local terms energy: -73.697061 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -188.322668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.322668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.322668 (E_RNA) where: Base-Base interactions energy: -125.125 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.165 local terms energy: -63.033142 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -146.333891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.333891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.333891 (E_RNA) where: Base-Base interactions energy: -87.524 where: short stacking energy: -38.277 Base-Backbone interact. energy: -1.199 local terms energy: -57.610547 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -5.693 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: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -90.443829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.443829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.443829 (E_RNA) where: Base-Base interactions energy: -36.675 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.092 local terms energy: -53.677143 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -6.164 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -91.873505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.873505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.873505 (E_RNA) where: Base-Base interactions energy: -40.289 where: short stacking energy: -29.834 Base-Backbone interact. energy: -0.094 local terms energy: -51.490289 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -5.097 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: 440 Temperature: 1.300000 Total energy: -87.163831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.163831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.163831 (E_RNA) where: Base-Base interactions energy: -46.958 where: short stacking energy: -25.356 Base-Backbone interact. energy: -0.315 local terms energy: -39.890942 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -1.457 tors. eta vs tors. theta energy: 3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -76.210303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.210303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.210303 (E_RNA) where: Base-Base interactions energy: -25.787 where: short stacking energy: -23.221 Base-Backbone interact. energy: -0.035 local terms energy: -50.387691 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -5.597 flat angles P-C4'-P energy: -11.377 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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -206.111567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.111567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.111567 (E_RNA) where: Base-Base interactions energy: -126.887 where: short stacking energy: -61.973 Base-Backbone interact. energy: -0.980 local terms energy: -78.245109 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -217.155862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.155862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.155862 (E_RNA) where: Base-Base interactions energy: -150.828 where: short stacking energy: -54.939 Base-Backbone interact. energy: -0.217 local terms energy: -66.110700 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -12.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -203.048591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.048591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.048591 (E_RNA) where: Base-Base interactions energy: -129.890 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.130 local terms energy: -73.029082 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -17.624 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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -198.126804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.126804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.126804 (E_RNA) where: Base-Base interactions energy: -118.333 where: short stacking energy: -56.916 Base-Backbone interact. energy: -0.095 local terms energy: -79.698378 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -21.304 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -180.706706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.706706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.706706 (E_RNA) where: Base-Base interactions energy: -111.050 where: short stacking energy: -50.444 Base-Backbone interact. energy: -0.061 local terms energy: -69.595659 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -14.246 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -92.374968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.374968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.374968 (E_RNA) where: Base-Base interactions energy: -38.320 where: short stacking energy: -36.867 Base-Backbone interact. energy: 2.449 local terms energy: -56.504239 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -134.416294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.416294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.416294 (E_RNA) where: Base-Base interactions energy: -76.881 where: short stacking energy: -47.064 Base-Backbone interact. energy: -0.047 local terms energy: -57.488106 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -95.265257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.265257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.265257 (E_RNA) where: Base-Base interactions energy: -43.370 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.599 local terms energy: -51.296417 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -7.822 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -79.388241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.388241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.388241 (E_RNA) where: Base-Base interactions energy: -32.324 where: short stacking energy: -30.435 Base-Backbone interact. energy: 0.341 local terms energy: -47.404992 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -72.063692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.063692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.063692 (E_RNA) where: Base-Base interactions energy: -24.771 where: short stacking energy: -19.805 Base-Backbone interact. energy: -0.885 local terms energy: -46.407804 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -216.110152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.110152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.110152 (E_RNA) where: Base-Base interactions energy: -137.941 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.076 local terms energy: -78.093126 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -214.565537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.565537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.565537 (E_RNA) where: Base-Base interactions energy: -150.975 where: short stacking energy: -54.997 Base-Backbone interact. energy: -0.235 local terms energy: -63.354910 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -178.694210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.694210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.694210 (E_RNA) where: Base-Base interactions energy: -107.983 where: short stacking energy: -56.927 Base-Backbone interact. energy: -0.131 local terms energy: -70.581006 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -11.413 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -186.383787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.383787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.383787 (E_RNA) where: Base-Base interactions energy: -120.182 where: short stacking energy: -58.781 Base-Backbone interact. energy: 0.001 local terms energy: -66.201902 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -15.054 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -164.401603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.401603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.401603 (E_RNA) where: Base-Base interactions energy: -99.844 where: short stacking energy: -53.917 Base-Backbone interact. energy: -0.063 local terms energy: -64.494748 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -98.944199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.944199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.944199 (E_RNA) where: Base-Base interactions energy: -35.127 where: short stacking energy: -35.127 Base-Backbone interact. energy: -0.034 local terms energy: -63.783659 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -14.608 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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -88.525967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.525967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.525967 (E_RNA) where: Base-Base interactions energy: -33.233 where: short stacking energy: -31.793 Base-Backbone interact. energy: -0.161 local terms energy: -55.132662 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -91.642852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.642852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.642852 (E_RNA) where: Base-Base interactions energy: -40.768 where: short stacking energy: -24.634 Base-Backbone interact. energy: -0.244 local terms energy: -50.631011 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -3.819 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: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -84.517944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.517944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.517944 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -33.003 Base-Backbone interact. energy: 0.614 local terms energy: -48.155756 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -81.979817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.979817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.979817 (E_RNA) where: Base-Base interactions energy: -24.219 where: short stacking energy: -24.219 Base-Backbone interact. energy: -1.854 local terms energy: -55.907016 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -213.282147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.282147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.282147 (E_RNA) where: Base-Base interactions energy: -133.393 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.098 local terms energy: -79.791318 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -18.630 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -214.545234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.545234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.545234 (E_RNA) where: Base-Base interactions energy: -141.642 where: short stacking energy: -51.534 Base-Backbone interact. energy: -0.192 local terms energy: -72.711013 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -200.429000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.429000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.429000 (E_RNA) where: Base-Base interactions energy: -125.042 where: short stacking energy: -53.039 Base-Backbone interact. energy: -0.080 local terms energy: -75.306940 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -152.649786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.649786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.649786 (E_RNA) where: Base-Base interactions energy: -89.291 where: short stacking energy: -53.685 Base-Backbone interact. energy: -0.084 local terms energy: -63.274605 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -163.666787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.666787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.666787 (E_RNA) where: Base-Base interactions energy: -101.462 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.004 local terms energy: -62.201367 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -97.919739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.919739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.919739 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -24.287 Base-Backbone interact. energy: -0.089 local terms energy: -42.472361 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -10.330 flat angles P-C4'-P energy: -2.811 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -89.035473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.035473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.035473 (E_RNA) where: Base-Base interactions energy: -32.940 where: short stacking energy: -32.550 Base-Backbone interact. energy: -0.455 local terms energy: -55.640004 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -98.851630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.851630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.851630 (E_RNA) where: Base-Base interactions energy: -42.150 where: short stacking energy: -42.150 Base-Backbone interact. energy: -0.071 local terms energy: -56.630918 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -8.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -89.039660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.039660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.039660 (E_RNA) where: Base-Base interactions energy: -43.376 where: short stacking energy: -38.960 Base-Backbone interact. energy: -0.078 local terms energy: -45.585634 where: bonds (distance) C4'-P energy: -6.274 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -74.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.579443 (E_RNA) where: Base-Base interactions energy: -24.571 where: short stacking energy: -19.144 Base-Backbone interact. energy: 1.147 local terms energy: -51.155709 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -225.298096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.298096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.298096 (E_RNA) where: Base-Base interactions energy: -154.201 where: short stacking energy: -59.666 Base-Backbone interact. energy: 1.478 local terms energy: -72.575197 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -17.054 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -213.874727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.874727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.874727 (E_RNA) where: Base-Base interactions energy: -136.054 where: short stacking energy: -62.884 Base-Backbone interact. energy: -0.117 local terms energy: -77.703789 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -204.540997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.540997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.540997 (E_RNA) where: Base-Base interactions energy: -134.982 where: short stacking energy: -63.884 Base-Backbone interact. energy: 0.284 local terms energy: -69.842618 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -167.509277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.509277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.509277 (E_RNA) where: Base-Base interactions energy: -106.132 where: short stacking energy: -47.276 Base-Backbone interact. energy: -0.111 local terms energy: -61.266607 where: bonds (distance) C4'-P energy: -8.866 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -164.256423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.256423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.256423 (E_RNA) where: Base-Base interactions energy: -98.976 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.002 local terms energy: -65.278235 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -18.915 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -103.800607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.800607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.800607 (E_RNA) where: Base-Base interactions energy: -38.783 where: short stacking energy: -37.370 Base-Backbone interact. energy: -0.016 local terms energy: -65.001215 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -9.715 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: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -98.868537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.868537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.868537 (E_RNA) where: Base-Base interactions energy: -35.568 where: short stacking energy: -35.568 Base-Backbone interact. energy: -0.137 local terms energy: -63.163285 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -12.232 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -85.525248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.525248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.525248 (E_RNA) where: Base-Base interactions energy: -30.720 where: short stacking energy: -29.278 Base-Backbone interact. energy: -0.649 local terms energy: -54.155956 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -75.096246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.096246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.096246 (E_RNA) where: Base-Base interactions energy: -30.663 where: short stacking energy: -23.121 Base-Backbone interact. energy: 0.327 local terms energy: -44.760286 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -74.949180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.949180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.949180 (E_RNA) where: Base-Base interactions energy: -25.468 where: short stacking energy: -25.294 Base-Backbone interact. energy: -0.282 local terms energy: -49.199748 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -220.709663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.709663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.709663 (E_RNA) where: Base-Base interactions energy: -152.917 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.204 local terms energy: -67.588670 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -207.523488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.523488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.523488 (E_RNA) where: Base-Base interactions energy: -132.158 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.009 local terms energy: -75.356474 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -17.501 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: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -197.319149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.319149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.319149 (E_RNA) where: Base-Base interactions energy: -122.203 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.085 local terms energy: -75.031624 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -159.795190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.795190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.795190 (E_RNA) where: Base-Base interactions energy: -88.203 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.009 local terms energy: -71.583916 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -15.861 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -168.216071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.216071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.216071 (E_RNA) where: Base-Base interactions energy: -106.268 where: short stacking energy: -45.159 Base-Backbone interact. energy: -0.317 local terms energy: -61.631111 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -97.698226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.698226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.698226 (E_RNA) where: Base-Base interactions energy: -50.317 where: short stacking energy: -34.606 Base-Backbone interact. energy: -0.038 local terms energy: -47.343629 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -92.263134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.263134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.263134 (E_RNA) where: Base-Base interactions energy: -46.897 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.094 local terms energy: -45.272643 where: bonds (distance) C4'-P energy: -7.909 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -87.704756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.704756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.704756 (E_RNA) where: Base-Base interactions energy: -46.941 where: short stacking energy: -31.805 Base-Backbone interact. energy: 0.184 local terms energy: -40.948589 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -3.616 tors. eta vs tors. theta energy: -2.573 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: 445 Temperature: 1.300000 Total energy: -78.442018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.442018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.442018 (E_RNA) where: Base-Base interactions energy: -31.178 where: short stacking energy: -31.178 Base-Backbone interact. energy: 0.400 local terms energy: -47.664712 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: 0.327 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: 445 Temperature: 1.350000 Total energy: -78.461248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.461248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.461248 (E_RNA) where: Base-Base interactions energy: -32.854 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.258 local terms energy: -45.349318 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -223.111373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.111373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.111373 (E_RNA) where: Base-Base interactions energy: -159.710 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.113 local terms energy: -63.288516 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -14.797 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: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -211.006526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.006526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.006526 (E_RNA) where: Base-Base interactions energy: -137.703 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.001 local terms energy: -73.302322 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -21.611 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: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -191.583149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.583149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.583149 (E_RNA) where: Base-Base interactions energy: -125.287 where: short stacking energy: -60.540 Base-Backbone interact. energy: -0.463 local terms energy: -65.833192 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -10.099 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -17.211 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: 446 Temperature: 1.050000 Total energy: -167.917563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.917563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.917563 (E_RNA) where: Base-Base interactions energy: -100.923 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.131 local terms energy: -66.863830 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -181.463899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.463899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.463899 (E_RNA) where: Base-Base interactions energy: -109.895 where: short stacking energy: -53.802 Base-Backbone interact. energy: 0.367 local terms energy: -71.935872 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -107.748479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.748479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.748479 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -42.364 Base-Backbone interact. energy: 1.142 local terms energy: -64.344340 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -92.665066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.665066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.665066 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -40.028 Base-Backbone interact. energy: -0.066 local terms energy: -47.560659 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -8.003 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -86.383822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.383822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.383822 (E_RNA) where: Base-Base interactions energy: -38.063 where: short stacking energy: -35.251 Base-Backbone interact. energy: -2.736 local terms energy: -45.585062 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -98.039452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.039452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.039452 (E_RNA) where: Base-Base interactions energy: -41.038 where: short stacking energy: -32.993 Base-Backbone interact. energy: -0.111 local terms energy: -56.890450 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -72.159171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.159171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.159171 (E_RNA) where: Base-Base interactions energy: -21.192 where: short stacking energy: -21.050 Base-Backbone interact. energy: -1.125 local terms energy: -49.842467 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -9.276 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: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -220.120941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.120941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.120941 (E_RNA) where: Base-Base interactions energy: -149.038 where: short stacking energy: -54.838 Base-Backbone interact. energy: -0.646 local terms energy: -70.437647 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -15.214 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -212.547767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.547767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.547767 (E_RNA) where: Base-Base interactions energy: -135.927 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.001 local terms energy: -76.620229 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -197.823927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.823927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.823927 (E_RNA) where: Base-Base interactions energy: -123.322 where: short stacking energy: -64.358 Base-Backbone interact. energy: -0.337 local terms energy: -74.165569 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -193.653403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.653403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.653403 (E_RNA) where: Base-Base interactions energy: -132.551 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.121 local terms energy: -60.981704 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -172.024961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.024961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.024961 (E_RNA) where: Base-Base interactions energy: -108.173 where: short stacking energy: -50.370 Base-Backbone interact. energy: -0.056 local terms energy: -63.795895 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -99.534673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.534673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.534673 (E_RNA) where: Base-Base interactions energy: -49.811 where: short stacking energy: -47.560 Base-Backbone interact. energy: -0.165 local terms energy: -49.558365 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -5.530 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: 447 Temperature: 1.200000 Total energy: -97.082902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.082902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.082902 (E_RNA) where: Base-Base interactions energy: -40.843 where: short stacking energy: -40.612 Base-Backbone interact. energy: -0.742 local terms energy: -55.497622 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -7.407 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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -84.719494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.719494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.719494 (E_RNA) where: Base-Base interactions energy: -32.375 where: short stacking energy: -27.733 Base-Backbone interact. energy: 1.593 local terms energy: -53.937371 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -6.697 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -103.464551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.464551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.464551 (E_RNA) where: Base-Base interactions energy: -44.771 where: short stacking energy: -39.834 Base-Backbone interact. energy: -0.126 local terms energy: -58.567285 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -70.697560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.697560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.697560 (E_RNA) where: Base-Base interactions energy: -18.677 where: short stacking energy: -18.288 Base-Backbone interact. energy: -0.040 local terms energy: -51.980176 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -3.869 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -219.040958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.040958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.040958 (E_RNA) where: Base-Base interactions energy: -138.633 where: short stacking energy: -72.790 Base-Backbone interact. energy: -0.007 local terms energy: -80.400976 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -215.893922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.893922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.893922 (E_RNA) where: Base-Base interactions energy: -148.504 where: short stacking energy: -52.892 Base-Backbone interact. energy: -0.004 local terms energy: -67.385263 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -203.406107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.406107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.406107 (E_RNA) where: Base-Base interactions energy: -133.209 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.073 local terms energy: -70.124124 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -215.888137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.888137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.888137 (E_RNA) where: Base-Base interactions energy: -154.822 where: short stacking energy: -67.389 Base-Backbone interact. energy: 0.593 local terms energy: -61.658789 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -18.285 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -166.915915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.915915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.915915 (E_RNA) where: Base-Base interactions energy: -105.825 where: short stacking energy: -48.131 Base-Backbone interact. energy: -0.053 local terms energy: -61.037812 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -113.879775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.879775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.879775 (E_RNA) where: Base-Base interactions energy: -56.917 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.022 local terms energy: -56.940501 where: bonds (distance) C4'-P energy: -7.484 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -9.336 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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -87.485341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.485341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.485341 (E_RNA) where: Base-Base interactions energy: -29.915 where: short stacking energy: -29.915 Base-Backbone interact. energy: -0.268 local terms energy: -57.302602 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -90.520721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.520721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.520721 (E_RNA) where: Base-Base interactions energy: -34.529 where: short stacking energy: -34.529 Base-Backbone interact. energy: -0.074 local terms energy: -55.917959 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -79.071231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.071231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.071231 (E_RNA) where: Base-Base interactions energy: -34.197 where: short stacking energy: -20.971 Base-Backbone interact. energy: -0.301 local terms energy: -44.572697 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: 1.168 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -78.034531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.034531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.034531 (E_RNA) where: Base-Base interactions energy: -33.408 where: short stacking energy: -19.918 Base-Backbone interact. energy: 0.837 local terms energy: -45.464100 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -2.784 tors. eta vs tors. theta energy: -2.858 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -217.013575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.013575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.013575 (E_RNA) where: Base-Base interactions energy: -134.656 where: short stacking energy: -70.993 Base-Backbone interact. energy: -0.005 local terms energy: -82.352412 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -20.834 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -203.795669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.795669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.795669 (E_RNA) where: Base-Base interactions energy: -131.898 where: short stacking energy: -63.733 Base-Backbone interact. energy: -0.250 local terms energy: -71.647323 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -19.076 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -203.303201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.303201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.303201 (E_RNA) where: Base-Base interactions energy: -145.866 where: short stacking energy: -56.092 Base-Backbone interact. energy: -0.283 local terms energy: -57.154939 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -184.111315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.111315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.111315 (E_RNA) where: Base-Base interactions energy: -122.776 where: short stacking energy: -44.753 Base-Backbone interact. energy: -0.671 local terms energy: -60.664518 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -10.241 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -168.861879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.861879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.861879 (E_RNA) where: Base-Base interactions energy: -104.440 where: short stacking energy: -53.140 Base-Backbone interact. energy: -0.000 local terms energy: -64.421372 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -110.505235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.505235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.505235 (E_RNA) where: Base-Base interactions energy: -67.919 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.219 local terms energy: -42.367269 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -2.577 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: 449 Temperature: 1.200000 Total energy: -106.204385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.204385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.204385 (E_RNA) where: Base-Base interactions energy: -46.044 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.195 local terms energy: -59.965540 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -6.462 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -87.730280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.730280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.730280 (E_RNA) where: Base-Base interactions energy: -34.138 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.087 local terms energy: -53.505309 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -85.620910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.620910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.620910 (E_RNA) where: Base-Base interactions energy: -48.769 where: short stacking energy: -28.115 Base-Backbone interact. energy: -0.214 local terms energy: -36.638034 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -4.203 flat angles C4'-P-C4' energy: -7.007 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -74.277089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.277089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.277089 (E_RNA) where: Base-Base interactions energy: -32.647 where: short stacking energy: -23.479 Base-Backbone interact. energy: 0.767 local terms energy: -42.396690 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: 2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -206.238197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.238197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.238197 (E_RNA) where: Base-Base interactions energy: -131.527 where: short stacking energy: -64.613 Base-Backbone interact. energy: 0.226 local terms energy: -74.937038 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -203.840335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.840335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.840335 (E_RNA) where: Base-Base interactions energy: -127.122 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.045 local terms energy: -76.673776 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -213.757806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.757806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.757806 (E_RNA) where: Base-Base interactions energy: -148.696 where: short stacking energy: -58.376 Base-Backbone interact. energy: -0.077 local terms energy: -64.985008 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -202.354902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.354902 (E_RNA) where: Base-Base interactions energy: -136.533 where: short stacking energy: -65.952 Base-Backbone interact. energy: -0.146 local terms energy: -65.675858 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -18.421 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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -163.584785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.584785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.584785 (E_RNA) where: Base-Base interactions energy: -107.588 where: short stacking energy: -47.144 Base-Backbone interact. energy: -0.928 local terms energy: -55.068465 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -10.702 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -6.647 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -96.965373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.965373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.965373 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -35.155 Base-Backbone interact. energy: -0.095 local terms energy: -51.595529 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -0.305 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: 450 Temperature: 1.200000 Total energy: -94.848570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.848570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.848570 (E_RNA) where: Base-Base interactions energy: -36.182 where: short stacking energy: -23.396 Base-Backbone interact. energy: -0.155 local terms energy: -58.511835 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -99.356765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.356765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.356765 (E_RNA) where: Base-Base interactions energy: -48.161 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.220 local terms energy: -50.975292 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -1.523 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: 450 Temperature: 1.300000 Total energy: -83.566678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.566678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.566678 (E_RNA) where: Base-Base interactions energy: -38.637 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.059 local terms energy: -44.870721 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -1.967 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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -74.846396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.846396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.846396 (E_RNA) where: Base-Base interactions energy: -23.896 where: short stacking energy: -23.524 Base-Backbone interact. energy: -0.029 local terms energy: -50.921622 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -210.260337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.260337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.260337 (E_RNA) where: Base-Base interactions energy: -135.834 where: short stacking energy: -66.466 Base-Backbone interact. energy: -0.058 local terms energy: -74.368724 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -216.513772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.513772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.513772 (E_RNA) where: Base-Base interactions energy: -152.868 where: short stacking energy: -55.965 Base-Backbone interact. energy: 0.274 local terms energy: -63.919596 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -15.627 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -221.299702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.299702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.299702 (E_RNA) where: Base-Base interactions energy: -140.740 where: short stacking energy: -71.651 Base-Backbone interact. energy: -0.868 local terms energy: -79.691808 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -19.140 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -199.080381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.080381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.080381 (E_RNA) where: Base-Base interactions energy: -132.426 where: short stacking energy: -61.980 Base-Backbone interact. energy: -0.055 local terms energy: -66.599531 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -17.530 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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -174.455835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.455835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.455835 (E_RNA) where: Base-Base interactions energy: -107.876 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.004 local terms energy: -66.575636 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -113.974021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.974021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.974021 (E_RNA) where: Base-Base interactions energy: -62.236 where: short stacking energy: -25.789 Base-Backbone interact. energy: -0.951 local terms energy: -50.786825 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -10.820 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -94.667596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.667596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.667596 (E_RNA) where: Base-Base interactions energy: -52.511 where: short stacking energy: -20.653 Base-Backbone interact. energy: -0.108 local terms energy: -42.048785 where: bonds (distance) C4'-P energy: -7.910 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -113.044666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.044666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.044666 (E_RNA) where: Base-Base interactions energy: -61.328 where: short stacking energy: -40.392 Base-Backbone interact. energy: 2.449 local terms energy: -54.165775 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -79.038221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.038221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.038221 (E_RNA) where: Base-Base interactions energy: -29.836 where: short stacking energy: -29.809 Base-Backbone interact. energy: -0.038 local terms energy: -49.163720 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -7.790 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -9.581 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -87.062691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.062691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.062691 (E_RNA) where: Base-Base interactions energy: -36.611 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.160 local terms energy: -50.291598 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -7.088 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: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -206.830938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.830938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.830938 (E_RNA) where: Base-Base interactions energy: -131.214 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.128 local terms energy: -75.489048 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -208.392622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.392622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.392622 (E_RNA) where: Base-Base interactions energy: -137.099 where: short stacking energy: -57.328 Base-Backbone interact. energy: -0.086 local terms energy: -71.207206 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -198.139200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.139200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.139200 (E_RNA) where: Base-Base interactions energy: -126.297 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.154 local terms energy: -71.687345 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -17.498 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: 452 Temperature: 1.050000 Total energy: -199.345512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.345512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.345512 (E_RNA) where: Base-Base interactions energy: -133.301 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.396 local terms energy: -65.648846 where: bonds (distance) C4'-P energy: -7.235 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -141.979698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.979698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.979698 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.685 local terms energy: -52.334594 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -9.492 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -159.230951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.230951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.230951 (E_RNA) where: Base-Base interactions energy: -98.919 where: short stacking energy: -41.114 Base-Backbone interact. energy: -0.213 local terms energy: -60.098473 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -94.569956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.569956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.569956 (E_RNA) where: Base-Base interactions energy: -41.267 where: short stacking energy: -24.413 Base-Backbone interact. energy: -0.068 local terms energy: -53.234690 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -92.919406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.919406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.919406 (E_RNA) where: Base-Base interactions energy: -37.078 where: short stacking energy: -37.078 Base-Backbone interact. energy: -0.028 local terms energy: -55.813105 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -80.785591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.785591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.785591 (E_RNA) where: Base-Base interactions energy: -26.609 where: short stacking energy: -24.097 Base-Backbone interact. energy: -0.002 local terms energy: -54.174114 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -8.426 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -81.193666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.193666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.193666 (E_RNA) where: Base-Base interactions energy: -23.281 where: short stacking energy: -16.253 Base-Backbone interact. energy: -0.453 local terms energy: -57.459043 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -2.332 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: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -209.530259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.530259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.530259 (E_RNA) where: Base-Base interactions energy: -130.290 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.005 local terms energy: -79.234636 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -192.431536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.431536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.431536 (E_RNA) where: Base-Base interactions energy: -123.084 where: short stacking energy: -52.014 Base-Backbone interact. energy: 0.111 local terms energy: -69.458754 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -9.588 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -200.291995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.291995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.291995 (E_RNA) where: Base-Base interactions energy: -126.869 where: short stacking energy: -60.235 Base-Backbone interact. energy: -0.001 local terms energy: -73.422046 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -202.757796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.757796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.757796 (E_RNA) where: Base-Base interactions energy: -134.356 where: short stacking energy: -57.557 Base-Backbone interact. energy: -0.311 local terms energy: -68.090865 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -13.995 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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -136.352051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.352051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.352051 (E_RNA) where: Base-Base interactions energy: -70.305 where: short stacking energy: -43.911 Base-Backbone interact. energy: -0.070 local terms energy: -65.977044 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -7.807 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -156.762589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.762589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.762589 (E_RNA) where: Base-Base interactions energy: -95.856 where: short stacking energy: -41.746 Base-Backbone interact. energy: -0.284 local terms energy: -60.622358 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -90.866340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.866340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.866340 (E_RNA) where: Base-Base interactions energy: -38.171 where: short stacking energy: -36.001 Base-Backbone interact. energy: 0.116 local terms energy: -52.811023 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -85.281959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.281959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.281959 (E_RNA) where: Base-Base interactions energy: -39.014 where: short stacking energy: -39.014 Base-Backbone interact. energy: -0.033 local terms energy: -46.234919 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -85.270496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.270496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.270496 (E_RNA) where: Base-Base interactions energy: -38.347 where: short stacking energy: -31.514 Base-Backbone interact. energy: -0.214 local terms energy: -46.709086 where: bonds (distance) C4'-P energy: -6.315 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -5.408 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -68.677343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.677343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.677343 (E_RNA) where: Base-Base interactions energy: -24.604 where: short stacking energy: -24.604 Base-Backbone interact. energy: -0.318 local terms energy: -43.755716 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -208.626396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.626396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.626396 (E_RNA) where: Base-Base interactions energy: -141.398 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.066 local terms energy: -67.162760 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -195.473856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.473856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.473856 (E_RNA) where: Base-Base interactions energy: -129.190 where: short stacking energy: -62.351 Base-Backbone interact. energy: -0.018 local terms energy: -66.266668 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -16.109 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: 454 Temperature: 1.000000 Total energy: -205.367995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.367995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.367995 (E_RNA) where: Base-Base interactions energy: -136.940 where: short stacking energy: -60.769 Base-Backbone interact. energy: -0.267 local terms energy: -68.161131 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -190.880607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.880607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.880607 (E_RNA) where: Base-Base interactions energy: -129.562 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.102 local terms energy: -61.216773 where: bonds (distance) C4'-P energy: -7.715 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -169.123416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.123416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.123416 (E_RNA) where: Base-Base interactions energy: -103.983 where: short stacking energy: -50.021 Base-Backbone interact. energy: -0.223 local terms energy: -64.917506 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -133.212475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.212475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.212475 (E_RNA) where: Base-Base interactions energy: -72.452 where: short stacking energy: -42.697 Base-Backbone interact. energy: -0.053 local terms energy: -60.707081 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -92.824149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.824149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.824149 (E_RNA) where: Base-Base interactions energy: -47.641 where: short stacking energy: -24.214 Base-Backbone interact. energy: -0.200 local terms energy: -44.983140 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -8.764 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -4.403 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: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -97.706668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.706668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.706668 (E_RNA) where: Base-Base interactions energy: -51.956 where: short stacking energy: -29.231 Base-Backbone interact. energy: 1.448 local terms energy: -47.198070 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -2.291 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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -85.780755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.780755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.780755 (E_RNA) where: Base-Base interactions energy: -38.630 where: short stacking energy: -32.696 Base-Backbone interact. energy: -0.036 local terms energy: -47.115464 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -80.673943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.673943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.673943 (E_RNA) where: Base-Base interactions energy: -33.958 where: short stacking energy: -30.624 Base-Backbone interact. energy: 0.823 local terms energy: -47.539145 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -0.150 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: 455 Temperature: 0.900000 Total energy: -226.164672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.164672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.164672 (E_RNA) where: Base-Base interactions energy: -160.418 where: short stacking energy: -68.086 Base-Backbone interact. energy: -0.387 local terms energy: -65.359494 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -19.292 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -200.909335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.909335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.909335 (E_RNA) where: Base-Base interactions energy: -128.479 where: short stacking energy: -55.809 Base-Backbone interact. energy: -1.342 local terms energy: -71.089012 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -202.190821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.190821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.190821 (E_RNA) where: Base-Base interactions energy: -130.606 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.182 local terms energy: -71.402548 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -184.787259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.787259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.787259 (E_RNA) where: Base-Base interactions energy: -123.184 where: short stacking energy: -55.671 Base-Backbone interact. energy: -0.025 local terms energy: -61.578102 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -179.324226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.324226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.324226 (E_RNA) where: Base-Base interactions energy: -115.103 where: short stacking energy: -49.591 Base-Backbone interact. energy: -0.104 local terms energy: -64.117409 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -87.919782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.919782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.919782 (E_RNA) where: Base-Base interactions energy: -40.213 where: short stacking energy: -26.640 Base-Backbone interact. energy: 2.240 local terms energy: -49.946424 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -1.381 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: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -122.827451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.827451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.827451 (E_RNA) where: Base-Base interactions energy: -64.184 where: short stacking energy: -36.970 Base-Backbone interact. energy: -0.010 local terms energy: -58.633475 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -94.326119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.326119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.326119 (E_RNA) where: Base-Base interactions energy: -42.153 where: short stacking energy: -31.918 Base-Backbone interact. energy: -0.112 local terms energy: -52.060424 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -10.882 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -5.110 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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -80.594907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.594907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.594907 (E_RNA) where: Base-Base interactions energy: -30.359 where: short stacking energy: -28.312 Base-Backbone interact. energy: -0.003 local terms energy: -50.232948 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -71.767546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.767546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.767546 (E_RNA) where: Base-Base interactions energy: -39.517 where: short stacking energy: -27.344 Base-Backbone interact. energy: -0.159 local terms energy: -32.091604 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: 5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -206.460927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.460927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.460927 (E_RNA) where: Base-Base interactions energy: -134.015 where: short stacking energy: -65.330 Base-Backbone interact. energy: -0.013 local terms energy: -72.433227 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -21.125 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: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -213.632003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.632003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.632003 (E_RNA) where: Base-Base interactions energy: -148.528 where: short stacking energy: -58.196 Base-Backbone interact. energy: 2.881 local terms energy: -67.984914 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -199.029429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.029429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.029429 (E_RNA) where: Base-Base interactions energy: -122.817 where: short stacking energy: -52.300 Base-Backbone interact. energy: -0.102 local terms energy: -76.110087 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -169.814979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.814979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.814979 (E_RNA) where: Base-Base interactions energy: -101.417 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.307 local terms energy: -68.091007 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -184.963767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.963767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.963767 (E_RNA) where: Base-Base interactions energy: -116.972 where: short stacking energy: -53.433 Base-Backbone interact. energy: -0.107 local terms energy: -67.884738 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -12.792 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: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -132.605656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.605656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.605656 (E_RNA) where: Base-Base interactions energy: -84.231 where: short stacking energy: -35.232 Base-Backbone interact. energy: -0.265 local terms energy: -48.109815 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -6.586 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -88.182933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.182933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.182933 (E_RNA) where: Base-Base interactions energy: -39.731 where: short stacking energy: -39.731 Base-Backbone interact. energy: -0.220 local terms energy: -48.232355 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -88.156596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.156596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.156596 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -28.662 Base-Backbone interact. energy: -0.457 local terms energy: -49.591361 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -7.025 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -85.272260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.272260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.272260 (E_RNA) where: Base-Base interactions energy: -26.309 where: short stacking energy: -22.137 Base-Backbone interact. energy: -0.158 local terms energy: -58.805278 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -3.995 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -73.064455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.064455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.064455 (E_RNA) where: Base-Base interactions energy: -26.823 where: short stacking energy: -23.839 Base-Backbone interact. energy: -0.978 local terms energy: -45.263001 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -214.530994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.530994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.530994 (E_RNA) where: Base-Base interactions energy: -146.057 where: short stacking energy: -60.615 Base-Backbone interact. energy: -0.124 local terms energy: -68.350575 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -213.917045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.917045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.917045 (E_RNA) where: Base-Base interactions energy: -144.097 where: short stacking energy: -62.181 Base-Backbone interact. energy: -0.808 local terms energy: -69.012675 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -15.214 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -203.457586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.457586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.457586 (E_RNA) where: Base-Base interactions energy: -127.728 where: short stacking energy: -61.197 Base-Backbone interact. energy: -0.109 local terms energy: -75.620514 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -184.419942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.419942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.419942 (E_RNA) where: Base-Base interactions energy: -114.275 where: short stacking energy: -52.762 Base-Backbone interact. energy: -0.054 local terms energy: -70.090812 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -15.635 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: 457 Temperature: 1.100000 Total energy: -153.750771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.750771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.750771 (E_RNA) where: Base-Base interactions energy: -88.902 where: short stacking energy: -39.001 Base-Backbone interact. energy: -0.401 local terms energy: -64.447753 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -124.597540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.597540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.597540 (E_RNA) where: Base-Base interactions energy: -66.412 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.087 local terms energy: -58.098208 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -7.154 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: 457 Temperature: 1.200000 Total energy: -86.327856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.327856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.327856 (E_RNA) where: Base-Base interactions energy: -34.863 where: short stacking energy: -29.232 Base-Backbone interact. energy: -0.329 local terms energy: -51.135761 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -2.229 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -95.673425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.673425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.673425 (E_RNA) where: Base-Base interactions energy: -34.661 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.651 local terms energy: -60.360988 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -80.824705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.824705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.824705 (E_RNA) where: Base-Base interactions energy: -35.238 where: short stacking energy: -23.404 Base-Backbone interact. energy: -0.329 local terms energy: -45.257244 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -92.714770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.714770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.714770 (E_RNA) where: Base-Base interactions energy: -35.312 where: short stacking energy: -28.449 Base-Backbone interact. energy: -0.214 local terms energy: -57.188860 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -208.251159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.251159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.251159 (E_RNA) where: Base-Base interactions energy: -140.704 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.018 local terms energy: -67.529000 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -11.399 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -207.817807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.817807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.817807 (E_RNA) where: Base-Base interactions energy: -131.064 where: short stacking energy: -61.043 Base-Backbone interact. energy: -0.004 local terms energy: -76.750030 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -197.683006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.683006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.683006 (E_RNA) where: Base-Base interactions energy: -134.288 where: short stacking energy: -53.408 Base-Backbone interact. energy: -0.294 local terms energy: -63.101600 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -182.836534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.836534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.836534 (E_RNA) where: Base-Base interactions energy: -113.633 where: short stacking energy: -48.926 Base-Backbone interact. energy: -0.019 local terms energy: -69.184779 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -137.265506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.265506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.265506 (E_RNA) where: Base-Base interactions energy: -68.422 where: short stacking energy: -54.211 Base-Backbone interact. energy: -0.001 local terms energy: -68.841932 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -140.603094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.603094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.603094 (E_RNA) where: Base-Base interactions energy: -85.974 where: short stacking energy: -37.924 Base-Backbone interact. energy: -0.103 local terms energy: -54.526251 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -90.598373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.598373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.598373 (E_RNA) where: Base-Base interactions energy: -39.768 where: short stacking energy: -24.286 Base-Backbone interact. energy: -0.083 local terms energy: -50.747390 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -82.363593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.363593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.363593 (E_RNA) where: Base-Base interactions energy: -20.198 where: short stacking energy: -20.048 Base-Backbone interact. energy: -0.099 local terms energy: -62.065944 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -85.542955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.542955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.542955 (E_RNA) where: Base-Base interactions energy: -31.962 where: short stacking energy: -31.962 Base-Backbone interact. energy: 1.224 local terms energy: -54.805570 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -9.641 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -80.391453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.391453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.391453 (E_RNA) where: Base-Base interactions energy: -28.139 where: short stacking energy: -28.139 Base-Backbone interact. energy: -0.205 local terms energy: -52.047403 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -210.950952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.950952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.950952 (E_RNA) where: Base-Base interactions energy: -135.122 where: short stacking energy: -60.976 Base-Backbone interact. energy: -0.604 local terms energy: -75.224349 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -209.992305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.992305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.992305 (E_RNA) where: Base-Base interactions energy: -140.631 where: short stacking energy: -58.901 Base-Backbone interact. energy: -0.186 local terms energy: -69.174878 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -3.290 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -202.034329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.034329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.034329 (E_RNA) where: Base-Base interactions energy: -131.321 where: short stacking energy: -54.477 Base-Backbone interact. energy: -0.049 local terms energy: -70.665020 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -19.227 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: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -188.134049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.134049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.134049 (E_RNA) where: Base-Base interactions energy: -123.750 where: short stacking energy: -48.015 Base-Backbone interact. energy: -0.165 local terms energy: -64.219472 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -131.968849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.968849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.968849 (E_RNA) where: Base-Base interactions energy: -76.063 where: short stacking energy: -38.086 Base-Backbone interact. energy: -0.111 local terms energy: -55.794611 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -163.603338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.603338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.603338 (E_RNA) where: Base-Base interactions energy: -100.684 where: short stacking energy: -46.487 Base-Backbone interact. energy: -0.005 local terms energy: -62.914905 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -14.380 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: 459 Temperature: 1.200000 Total energy: -95.055759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.055759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.055759 (E_RNA) where: Base-Base interactions energy: -44.770 where: short stacking energy: -44.770 Base-Backbone interact. energy: -0.141 local terms energy: -50.144641 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -3.824 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: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -90.903160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.903160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.903160 (E_RNA) where: Base-Base interactions energy: -33.528 where: short stacking energy: -26.544 Base-Backbone interact. energy: -0.166 local terms energy: -57.208716 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -90.725897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.725897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.725897 (E_RNA) where: Base-Base interactions energy: -43.390 where: short stacking energy: -36.296 Base-Backbone interact. energy: -0.052 local terms energy: -47.283486 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -1.135 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -71.573668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.573668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.573668 (E_RNA) where: Base-Base interactions energy: -26.268 where: short stacking energy: -26.072 Base-Backbone interact. energy: -1.548 local terms energy: -43.757467 where: bonds (distance) C4'-P energy: -7.437 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -223.042088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.042088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.042088 (E_RNA) where: Base-Base interactions energy: -153.738 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.027 local terms energy: -69.277791 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -20.791 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -213.766986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.766986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.766986 (E_RNA) where: Base-Base interactions energy: -138.951 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.009 local terms energy: -74.806783 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -199.830737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.830737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.830737 (E_RNA) where: Base-Base interactions energy: -131.585 where: short stacking energy: -64.157 Base-Backbone interact. energy: -0.443 local terms energy: -67.802769 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -15.613 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -195.078859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.078859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.078859 (E_RNA) where: Base-Base interactions energy: -133.144 where: short stacking energy: -57.594 Base-Backbone interact. energy: -0.750 local terms energy: -61.185637 where: bonds (distance) C4'-P energy: -7.702 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -15.630 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -186.469863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.469863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.469863 (E_RNA) where: Base-Base interactions energy: -109.427 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.003 local terms energy: -77.039260 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -106.184360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.184360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.184360 (E_RNA) where: Base-Base interactions energy: -46.898 where: short stacking energy: -34.102 Base-Backbone interact. energy: 3.786 local terms energy: -63.072754 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -90.721825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.721825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.721825 (E_RNA) where: Base-Base interactions energy: -35.128 where: short stacking energy: -35.128 Base-Backbone interact. energy: 0.038 local terms energy: -55.631610 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -8.528 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: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -79.587009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.587009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.587009 (E_RNA) where: Base-Base interactions energy: -35.780 where: short stacking energy: -29.601 Base-Backbone interact. energy: -0.098 local terms energy: -43.709263 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -81.940947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.940947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.940947 (E_RNA) where: Base-Base interactions energy: -34.780 where: short stacking energy: -32.826 Base-Backbone interact. energy: -1.236 local terms energy: -45.924262 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -10.396 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -101.790188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.790188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.790188 (E_RNA) where: Base-Base interactions energy: -43.811 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.106 local terms energy: -57.873466 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -224.944643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.944643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.944643 (E_RNA) where: Base-Base interactions energy: -154.919 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.481 local terms energy: -69.544783 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -213.834077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.834077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.834077 (E_RNA) where: Base-Base interactions energy: -137.234 where: short stacking energy: -70.968 Base-Backbone interact. energy: -0.283 local terms energy: -76.316397 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -205.922313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.922313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.922313 (E_RNA) where: Base-Base interactions energy: -125.849 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.413 local terms energy: -79.660401 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -23.144 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -200.733156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.733156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.733156 (E_RNA) where: Base-Base interactions energy: -131.026 where: short stacking energy: -59.147 Base-Backbone interact. energy: -0.004 local terms energy: -69.703761 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -8.321 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -169.736515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.736515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.736515 (E_RNA) where: Base-Base interactions energy: -103.239 where: short stacking energy: -48.882 Base-Backbone interact. energy: 1.115 local terms energy: -67.611962 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -91.161915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.161915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.161915 (E_RNA) where: Base-Base interactions energy: -36.610 where: short stacking energy: -27.870 Base-Backbone interact. energy: 0.009 local terms energy: -54.561241 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -92.690959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.690959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.690959 (E_RNA) where: Base-Base interactions energy: -36.298 where: short stacking energy: -36.498 Base-Backbone interact. energy: -0.327 local terms energy: -56.066032 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -102.485023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.485023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.485023 (E_RNA) where: Base-Base interactions energy: -42.055 where: short stacking energy: -28.850 Base-Backbone interact. energy: -0.038 local terms energy: -60.391228 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -78.017845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.017845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.017845 (E_RNA) where: Base-Base interactions energy: -27.011 where: short stacking energy: -26.894 Base-Backbone interact. energy: -0.239 local terms energy: -50.767835 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -80.378044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.378044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.378044 (E_RNA) where: Base-Base interactions energy: -26.722 where: short stacking energy: -21.807 Base-Backbone interact. energy: -0.604 local terms energy: -53.051964 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: 0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -227.463860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.463860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.463860 (E_RNA) where: Base-Base interactions energy: -152.359 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.003 local terms energy: -75.101829 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -211.445456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.445456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.445456 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -70.777 Base-Backbone interact. energy: -0.031 local terms energy: -79.438558 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -22.920 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -195.997791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.997791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.997791 (E_RNA) where: Base-Base interactions energy: -127.870 where: short stacking energy: -62.716 Base-Backbone interact. energy: -0.102 local terms energy: -68.025534 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -15.535 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -206.101792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.101792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.101792 (E_RNA) where: Base-Base interactions energy: -137.464 where: short stacking energy: -51.734 Base-Backbone interact. energy: -0.201 local terms energy: -68.436548 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -15.380 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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -178.632491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.632491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.632491 (E_RNA) where: Base-Base interactions energy: -112.847 where: short stacking energy: -51.614 Base-Backbone interact. energy: -0.026 local terms energy: -65.758700 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -13.814 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -111.115190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.115190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.115190 (E_RNA) where: Base-Base interactions energy: -57.969 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.072 local terms energy: -53.074252 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -99.416841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.416841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.416841 (E_RNA) where: Base-Base interactions energy: -39.857 where: short stacking energy: -38.029 Base-Backbone interact. energy: -0.094 local terms energy: -59.465374 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -6.835 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: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -90.111382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.111382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.111382 (E_RNA) where: Base-Base interactions energy: -34.070 where: short stacking energy: -30.811 Base-Backbone interact. energy: -0.172 local terms energy: -55.868604 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -79.583850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.583850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.583850 (E_RNA) where: Base-Base interactions energy: -29.072 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.233 local terms energy: -50.278780 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -4.635 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: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -82.969201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.969201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.969201 (E_RNA) where: Base-Base interactions energy: -31.346 where: short stacking energy: -30.969 Base-Backbone interact. energy: -0.090 local terms energy: -51.533128 where: bonds (distance) C4'-P energy: -7.710 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -12.947 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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -219.816705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.816705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.816705 (E_RNA) where: Base-Base interactions energy: -150.205 where: short stacking energy: -64.724 Base-Backbone interact. energy: -0.075 local terms energy: -69.536352 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -16.111 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -200.817086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.817086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.817086 (E_RNA) where: Base-Base interactions energy: -130.971 where: short stacking energy: -56.179 Base-Backbone interact. energy: 0.009 local terms energy: -69.854823 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -7.431 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: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -215.989380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.989380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.989380 (E_RNA) where: Base-Base interactions energy: -138.914 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.000 local terms energy: -77.075525 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -176.315649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.315649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.315649 (E_RNA) where: Base-Base interactions energy: -106.195 where: short stacking energy: -51.379 Base-Backbone interact. energy: -0.228 local terms energy: -69.891965 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -192.745393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.745393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.745393 (E_RNA) where: Base-Base interactions energy: -129.099 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.073 local terms energy: -63.574016 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -17.374 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: 463 Temperature: 1.150000 Total energy: -94.902308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.902308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.902308 (E_RNA) where: Base-Base interactions energy: -49.971 where: short stacking energy: -36.624 Base-Backbone interact. energy: 1.563 local terms energy: -46.494328 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -80.638679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.638679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.638679 (E_RNA) where: Base-Base interactions energy: -28.232 where: short stacking energy: -28.232 Base-Backbone interact. energy: -0.137 local terms energy: -52.269422 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -88.910414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.910414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.910414 (E_RNA) where: Base-Base interactions energy: -40.464 where: short stacking energy: -40.464 Base-Backbone interact. energy: -0.078 local terms energy: -48.368237 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -11.341 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -4.004 tors. eta vs tors. theta energy: -7.598 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: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -85.606553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.606553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.606553 (E_RNA) where: Base-Base interactions energy: -30.801 where: short stacking energy: -25.990 Base-Backbone interact. energy: -0.199 local terms energy: -54.606521 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -3.993 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -75.259750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.259750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.259750 (E_RNA) where: Base-Base interactions energy: -24.030 where: short stacking energy: -20.401 Base-Backbone interact. energy: -0.365 local terms energy: -50.865426 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -204.083857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.083857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.083857 (E_RNA) where: Base-Base interactions energy: -135.031 where: short stacking energy: -55.696 Base-Backbone interact. energy: -0.623 local terms energy: -68.430282 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -206.487503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487503 (E_RNA) where: Base-Base interactions energy: -130.069 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.006 local terms energy: -76.412821 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -207.494238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.494238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.494238 (E_RNA) where: Base-Base interactions energy: -130.355 where: short stacking energy: -63.228 Base-Backbone interact. energy: -0.334 local terms energy: -76.805416 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -174.169376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.169376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.169376 (E_RNA) where: Base-Base interactions energy: -106.119 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.218 local terms energy: -67.832305 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -14.290 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -195.664761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.664761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.664761 (E_RNA) where: Base-Base interactions energy: -129.829 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.008 local terms energy: -65.827306 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -16.452 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -105.760474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.760474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.760474 (E_RNA) where: Base-Base interactions energy: -48.599 where: short stacking energy: -45.751 Base-Backbone interact. energy: 0.034 local terms energy: -57.195473 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -10.206 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -8.426 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -80.815598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.815598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.815598 (E_RNA) where: Base-Base interactions energy: -29.647 where: short stacking energy: -24.542 Base-Backbone interact. energy: -0.113 local terms energy: -51.055378 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -80.607068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.607068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.607068 (E_RNA) where: Base-Base interactions energy: -29.517 where: short stacking energy: -29.250 Base-Backbone interact. energy: -0.165 local terms energy: -50.925416 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -86.897862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.897862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.897862 (E_RNA) where: Base-Base interactions energy: -39.593 where: short stacking energy: -39.593 Base-Backbone interact. energy: -0.116 local terms energy: -47.188580 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -8.980 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -72.883301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.883301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.883301 (E_RNA) where: Base-Base interactions energy: -25.000 where: short stacking energy: -17.740 Base-Backbone interact. energy: -0.289 local terms energy: -47.594253 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: 1.374 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -205.156279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.156279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.156279 (E_RNA) where: Base-Base interactions energy: -127.563 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.167 local terms energy: -77.426713 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -17.346 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -211.787796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.787796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.787796 (E_RNA) where: Base-Base interactions energy: -137.050 where: short stacking energy: -63.549 Base-Backbone interact. energy: -0.002 local terms energy: -74.736148 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -202.816313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.816313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.816313 (E_RNA) where: Base-Base interactions energy: -139.083 where: short stacking energy: -63.949 Base-Backbone interact. energy: -1.250 local terms energy: -62.483622 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -175.448335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.448335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.448335 (E_RNA) where: Base-Base interactions energy: -120.904 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.174 local terms energy: -54.370782 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -164.837611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.837611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.837611 (E_RNA) where: Base-Base interactions energy: -97.784 where: short stacking energy: -52.839 Base-Backbone interact. energy: -0.118 local terms energy: -66.935463 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -109.788064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.788064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.788064 (E_RNA) where: Base-Base interactions energy: -51.826 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.128 local terms energy: -57.833652 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -95.105401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.105401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.105401 (E_RNA) where: Base-Base interactions energy: -36.219 where: short stacking energy: -36.219 Base-Backbone interact. energy: -0.384 local terms energy: -58.502491 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -12.843 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -86.419360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.419360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.419360 (E_RNA) where: Base-Base interactions energy: -26.369 where: short stacking energy: -25.234 Base-Backbone interact. energy: 0.869 local terms energy: -60.919394 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -8.941 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: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -86.632586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.632586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.632586 (E_RNA) where: Base-Base interactions energy: -38.385 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.086 local terms energy: -48.161458 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -6.264 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -77.986899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.986899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.986899 (E_RNA) where: Base-Base interactions energy: -28.624 where: short stacking energy: -27.800 Base-Backbone interact. energy: 0.903 local terms energy: -50.265273 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -220.586981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.586981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.586981 (E_RNA) where: Base-Base interactions energy: -150.646 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.278 local terms energy: -69.663252 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -21.679 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: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -221.443989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.443989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.443989 (E_RNA) where: Base-Base interactions energy: -150.944 where: short stacking energy: -68.453 Base-Backbone interact. energy: -0.015 local terms energy: -70.485292 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -21.272 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -201.207759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.207759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.207759 (E_RNA) where: Base-Base interactions energy: -138.082 where: short stacking energy: -58.068 Base-Backbone interact. energy: -0.217 local terms energy: -62.907924 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -207.064524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.064524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.064524 (E_RNA) where: Base-Base interactions energy: -135.826 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.155 local terms energy: -71.084094 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -193.922965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.922965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.922965 (E_RNA) where: Base-Base interactions energy: -121.556 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.040 local terms energy: -72.326759 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -111.120789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.120789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.120789 (E_RNA) where: Base-Base interactions energy: -52.407 where: short stacking energy: -38.715 Base-Backbone interact. energy: -0.085 local terms energy: -58.629252 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -108.408903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.408903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.408903 (E_RNA) where: Base-Base interactions energy: -52.642 where: short stacking energy: -44.145 Base-Backbone interact. energy: -0.385 local terms energy: -55.381848 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -6.838 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -92.262160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.262160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.262160 (E_RNA) where: Base-Base interactions energy: -34.758 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.383 local terms energy: -57.120483 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -2.083 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: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -78.157905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.157905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.157905 (E_RNA) where: Base-Base interactions energy: -41.539 where: short stacking energy: -21.529 Base-Backbone interact. energy: -0.195 local terms energy: -36.423315 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -6.962 flat angles P-C4'-P energy: -2.027 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -82.686476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.686476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.686476 (E_RNA) where: Base-Base interactions energy: -29.394 where: short stacking energy: -28.063 Base-Backbone interact. energy: -0.207 local terms energy: -53.085650 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -215.294913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.294913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.294913 (E_RNA) where: Base-Base interactions energy: -138.774 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.009 local terms energy: -76.511962 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -219.549389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.549389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.549389 (E_RNA) where: Base-Base interactions energy: -147.036 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.013 local terms energy: -72.500615 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -20.555 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: 467 Temperature: 1.000000 Total energy: -194.769214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.769214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.769214 (E_RNA) where: Base-Base interactions energy: -133.358 where: short stacking energy: -55.015 Base-Backbone interact. energy: -1.524 local terms energy: -59.887617 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -13.246 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: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -187.952880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.952880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.952880 (E_RNA) where: Base-Base interactions energy: -119.102 where: short stacking energy: -64.354 Base-Backbone interact. energy: 0.204 local terms energy: -69.055531 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -191.991660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.991660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.991660 (E_RNA) where: Base-Base interactions energy: -121.116 where: short stacking energy: -55.664 Base-Backbone interact. energy: -0.248 local terms energy: -70.627593 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -15.186 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: 467 Temperature: 1.150000 Total energy: -104.255158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.255158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.255158 (E_RNA) where: Base-Base interactions energy: -44.530 where: short stacking energy: -27.644 Base-Backbone interact. energy: -0.177 local terms energy: -59.548954 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -130.913982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.913982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.913982 (E_RNA) where: Base-Base interactions energy: -76.112 where: short stacking energy: -35.338 Base-Backbone interact. energy: -0.181 local terms energy: -54.620215 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -83.021940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.021940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.021940 (E_RNA) where: Base-Base interactions energy: -33.146 where: short stacking energy: -31.648 Base-Backbone interact. energy: -0.214 local terms energy: -49.662416 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: 0.339 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: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -83.051052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.051052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.051052 (E_RNA) where: Base-Base interactions energy: -28.868 where: short stacking energy: -27.758 Base-Backbone interact. energy: -0.008 local terms energy: -54.176019 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -5.641 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: 467 Temperature: 1.350000 Total energy: -75.410295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.410295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.410295 (E_RNA) where: Base-Base interactions energy: -30.358 where: short stacking energy: -24.244 Base-Backbone interact. energy: 0.411 local terms energy: -45.462851 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: 2.398 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: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -220.724646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.724646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.724646 (E_RNA) where: Base-Base interactions energy: -139.345 where: short stacking energy: -66.688 Base-Backbone interact. energy: -0.002 local terms energy: -81.377389 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -188.182216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.182216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.182216 (E_RNA) where: Base-Base interactions energy: -120.813 where: short stacking energy: -48.223 Base-Backbone interact. energy: -0.228 local terms energy: -67.141839 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -193.012734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.012734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.012734 (E_RNA) where: Base-Base interactions energy: -123.224 where: short stacking energy: -53.120 Base-Backbone interact. energy: -0.577 local terms energy: -69.211867 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -188.489181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.489181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.489181 (E_RNA) where: Base-Base interactions energy: -119.591 where: short stacking energy: -58.258 Base-Backbone interact. energy: -0.122 local terms energy: -68.775550 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -204.108293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.108293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.108293 (E_RNA) where: Base-Base interactions energy: -135.933 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.114 local terms energy: -68.060690 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -103.143240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.143240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.143240 (E_RNA) where: Base-Base interactions energy: -48.477 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.141 local terms energy: -54.525249 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -102.031350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.031350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.031350 (E_RNA) where: Base-Base interactions energy: -60.260 where: short stacking energy: -34.529 Base-Backbone interact. energy: -0.724 local terms energy: -41.047759 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -5.817 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -89.294457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.294457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.294457 (E_RNA) where: Base-Base interactions energy: -43.550 where: short stacking energy: -36.605 Base-Backbone interact. energy: -0.218 local terms energy: -45.526702 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -10.530 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -73.616286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.616286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.616286 (E_RNA) where: Base-Base interactions energy: -17.909 where: short stacking energy: -16.059 Base-Backbone interact. energy: -0.122 local terms energy: -55.585182 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -74.226015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.226015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.226015 (E_RNA) where: Base-Base interactions energy: -25.144 where: short stacking energy: -17.267 Base-Backbone interact. energy: 0.079 local terms energy: -49.160116 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -4.331 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: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -222.232175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.232175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.232175 (E_RNA) where: Base-Base interactions energy: -141.434 where: short stacking energy: -71.449 Base-Backbone interact. energy: 0.011 local terms energy: -80.809304 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -210.707153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.707153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.707153 (E_RNA) where: Base-Base interactions energy: -133.916 where: short stacking energy: -62.502 Base-Backbone interact. energy: -0.182 local terms energy: -76.608628 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -190.504768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.504768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.504768 (E_RNA) where: Base-Base interactions energy: -124.515 where: short stacking energy: -56.937 Base-Backbone interact. energy: 0.039 local terms energy: -66.028728 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -14.862 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -212.745857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.745857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.745857 (E_RNA) where: Base-Base interactions energy: -142.025 where: short stacking energy: -59.401 Base-Backbone interact. energy: -0.173 local terms energy: -70.547949 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -172.258029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.258029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.258029 (E_RNA) where: Base-Base interactions energy: -111.716 where: short stacking energy: -55.341 Base-Backbone interact. energy: -0.017 local terms energy: -60.524880 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -12.292 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -117.070078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.070078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.070078 (E_RNA) where: Base-Base interactions energy: -66.905 where: short stacking energy: -43.257 Base-Backbone interact. energy: -0.132 local terms energy: -50.033667 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -94.228814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.228814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.228814 (E_RNA) where: Base-Base interactions energy: -40.427 where: short stacking energy: -37.380 Base-Backbone interact. energy: -0.084 local terms energy: -53.718505 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -90.504738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.504738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.504738 (E_RNA) where: Base-Base interactions energy: -34.303 where: short stacking energy: -33.590 Base-Backbone interact. energy: -0.108 local terms energy: -56.093754 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -79.426489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.426489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.426489 (E_RNA) where: Base-Base interactions energy: -45.294 where: short stacking energy: -24.394 Base-Backbone interact. energy: -0.452 local terms energy: -33.680187 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -6.945 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -2.851 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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -75.824009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.824009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.824009 (E_RNA) where: Base-Base interactions energy: -30.521 where: short stacking energy: -23.570 Base-Backbone interact. energy: -1.033 local terms energy: -44.270155 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -7.721 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -4.986 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: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -212.738115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.738115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.738115 (E_RNA) where: Base-Base interactions energy: -134.615 where: short stacking energy: -65.721 Base-Backbone interact. energy: -0.003 local terms energy: -78.119260 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -207.192360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.192360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.192360 (E_RNA) where: Base-Base interactions energy: -128.001 where: short stacking energy: -58.832 Base-Backbone interact. energy: -0.524 local terms energy: -78.667223 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -189.671496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.671496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.671496 (E_RNA) where: Base-Base interactions energy: -131.992 where: short stacking energy: -55.348 Base-Backbone interact. energy: -1.370 local terms energy: -56.309544 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -9.551 flat angles C4'-P-C4' energy: -9.652 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -189.628715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.628715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.628715 (E_RNA) where: Base-Base interactions energy: -123.805 where: short stacking energy: -52.271 Base-Backbone interact. energy: -0.410 local terms energy: -65.414083 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -188.860923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.860923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.860923 (E_RNA) where: Base-Base interactions energy: -119.157 where: short stacking energy: -54.653 Base-Backbone interact. energy: -0.231 local terms energy: -69.473435 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -117.813350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.813350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.813350 (E_RNA) where: Base-Base interactions energy: -64.272 where: short stacking energy: -38.297 Base-Backbone interact. energy: -0.477 local terms energy: -53.063790 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -6.117 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: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -89.448192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.448192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.448192 (E_RNA) where: Base-Base interactions energy: -40.551 where: short stacking energy: -40.551 Base-Backbone interact. energy: -0.086 local terms energy: -48.810776 where: bonds (distance) C4'-P energy: -5.913 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -84.500602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.500602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.500602 (E_RNA) where: Base-Base interactions energy: -31.968 where: short stacking energy: -31.968 Base-Backbone interact. energy: -0.791 local terms energy: -51.742217 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: 0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -78.530382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.530382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.530382 (E_RNA) where: Base-Base interactions energy: -29.092 where: short stacking energy: -22.844 Base-Backbone interact. energy: -0.213 local terms energy: -49.225093 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: 1.753 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -83.997505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.997505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.997505 (E_RNA) where: Base-Base interactions energy: -23.394 where: short stacking energy: -23.394 Base-Backbone interact. energy: -0.315 local terms energy: -60.289298 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -206.510176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.510176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.510176 (E_RNA) where: Base-Base interactions energy: -134.108 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.146 local terms energy: -72.255985 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -207.960618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.960618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.960618 (E_RNA) where: Base-Base interactions energy: -133.701 where: short stacking energy: -64.753 Base-Backbone interact. energy: -0.101 local terms energy: -74.159212 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -194.747214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.747214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.747214 (E_RNA) where: Base-Base interactions energy: -120.157 where: short stacking energy: -59.644 Base-Backbone interact. energy: 0.411 local terms energy: -75.001096 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -18.250 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -171.824870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.824870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.824870 (E_RNA) where: Base-Base interactions energy: -105.486 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.112 local terms energy: -66.227621 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -177.984320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.984320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.984320 (E_RNA) where: Base-Base interactions energy: -118.665 where: short stacking energy: -49.748 Base-Backbone interact. energy: -0.510 local terms energy: -58.809311 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -11.520 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -105.115775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.115775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.115775 (E_RNA) where: Base-Base interactions energy: -48.532 where: short stacking energy: -47.958 Base-Backbone interact. energy: -0.151 local terms energy: -56.433130 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -8.534 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -9.052 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -88.326685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.326685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.326685 (E_RNA) where: Base-Base interactions energy: -39.959 where: short stacking energy: -30.884 Base-Backbone interact. energy: -0.066 local terms energy: -48.301267 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -90.907136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.907136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.907136 (E_RNA) where: Base-Base interactions energy: -35.731 where: short stacking energy: -35.731 Base-Backbone interact. energy: -0.099 local terms energy: -55.077680 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -86.613738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.613738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.613738 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -29.259 Base-Backbone interact. energy: -0.285 local terms energy: -51.913906 where: bonds (distance) C4'-P energy: -7.169 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -8.638 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: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -71.224703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.224703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.224703 (E_RNA) where: Base-Base interactions energy: -26.830 where: short stacking energy: -18.775 Base-Backbone interact. energy: 1.230 local terms energy: -45.625065 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: 3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -208.013404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.013404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.013404 (E_RNA) where: Base-Base interactions energy: -130.241 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.093 local terms energy: -77.679768 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -188.510768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.510768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.510768 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -54.346 Base-Backbone interact. energy: -0.266 local terms energy: -66.808227 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -203.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.292654 (E_RNA) where: Base-Base interactions energy: -128.538 where: short stacking energy: -57.944 Base-Backbone interact. energy: -0.902 local terms energy: -73.852206 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -15.713 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: 472 Temperature: 1.050000 Total energy: -178.222705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.222705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.222705 (E_RNA) where: Base-Base interactions energy: -112.997 where: short stacking energy: -53.559 Base-Backbone interact. energy: 0.970 local terms energy: -66.196073 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -166.990881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.990881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.990881 (E_RNA) where: Base-Base interactions energy: -103.996 where: short stacking energy: -44.165 Base-Backbone interact. energy: -0.036 local terms energy: -62.958905 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -101.152390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.152390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.152390 (E_RNA) where: Base-Base interactions energy: -41.598 where: short stacking energy: -33.302 Base-Backbone interact. energy: -0.962 local terms energy: -58.592929 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -106.614525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.614525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.614525 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -48.476 Base-Backbone interact. energy: 0.882 local terms energy: -58.839709 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -95.331792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.331792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.331792 (E_RNA) where: Base-Base interactions energy: -41.075 where: short stacking energy: -41.075 Base-Backbone interact. energy: -0.049 local terms energy: -54.207760 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -7.403 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: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -94.002417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.002417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.002417 (E_RNA) where: Base-Base interactions energy: -43.332 where: short stacking energy: -43.332 Base-Backbone interact. energy: 1.771 local terms energy: -52.440943 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -73.619987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.619987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.619987 (E_RNA) where: Base-Base interactions energy: -25.507 where: short stacking energy: -25.441 Base-Backbone interact. energy: -0.084 local terms energy: -48.029486 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -223.460547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.460547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.460547 (E_RNA) where: Base-Base interactions energy: -145.386 where: short stacking energy: -68.174 Base-Backbone interact. energy: -0.015 local terms energy: -78.059383 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -191.458940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.458940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.458940 (E_RNA) where: Base-Base interactions energy: -116.343 where: short stacking energy: -56.068 Base-Backbone interact. energy: -0.365 local terms energy: -74.751382 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -14.832 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: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -206.239098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.239098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.239098 (E_RNA) where: Base-Base interactions energy: -138.946 where: short stacking energy: -51.329 Base-Backbone interact. energy: -0.128 local terms energy: -67.164671 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -196.533135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.533135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.533135 (E_RNA) where: Base-Base interactions energy: -124.318 where: short stacking energy: -61.624 Base-Backbone interact. energy: -0.141 local terms energy: -72.074746 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -163.615872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.615872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.615872 (E_RNA) where: Base-Base interactions energy: -102.751 where: short stacking energy: -45.282 Base-Backbone interact. energy: 0.579 local terms energy: -61.444346 where: bonds (distance) C4'-P energy: -8.372 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -14.638 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -118.444838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.444838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.444838 (E_RNA) where: Base-Base interactions energy: -55.814 where: short stacking energy: -26.607 Base-Backbone interact. energy: -0.238 local terms energy: -62.393662 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -3.873 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: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -94.412450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.412450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.412450 (E_RNA) where: Base-Base interactions energy: -38.631 where: short stacking energy: -36.978 Base-Backbone interact. energy: -0.020 local terms energy: -55.761182 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -9.353 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -83.646508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.646508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.646508 (E_RNA) where: Base-Base interactions energy: -39.094 where: short stacking energy: -33.022 Base-Backbone interact. energy: 1.648 local terms energy: -46.200844 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -77.071414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.071414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.071414 (E_RNA) where: Base-Base interactions energy: -27.227 where: short stacking energy: -27.227 Base-Backbone interact. energy: -0.097 local terms energy: -49.746977 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -79.394377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.394377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.394377 (E_RNA) where: Base-Base interactions energy: -34.804 where: short stacking energy: -27.043 Base-Backbone interact. energy: 0.616 local terms energy: -45.207111 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -2.002 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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -207.994906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.994906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.994906 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -58.559 Base-Backbone interact. energy: -0.183 local terms energy: -75.232854 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -200.405615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.405615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.405615 (E_RNA) where: Base-Base interactions energy: -133.941 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.046 local terms energy: -66.418337 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -17.226 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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -209.739334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.739334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.739334 (E_RNA) where: Base-Base interactions energy: -131.574 where: short stacking energy: -64.308 Base-Backbone interact. energy: -0.474 local terms energy: -77.691048 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -203.405232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.405232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.405232 (E_RNA) where: Base-Base interactions energy: -133.235 where: short stacking energy: -59.122 Base-Backbone interact. energy: -0.212 local terms energy: -69.958982 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -168.666500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.666500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.666500 (E_RNA) where: Base-Base interactions energy: -100.844 where: short stacking energy: -49.377 Base-Backbone interact. energy: -0.416 local terms energy: -67.406423 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -84.706421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.706421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.706421 (E_RNA) where: Base-Base interactions energy: -36.285 where: short stacking energy: -34.087 Base-Backbone interact. energy: -0.123 local terms energy: -48.298846 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: -3.040 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -89.217659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.217659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.217659 (E_RNA) where: Base-Base interactions energy: -32.016 where: short stacking energy: -32.016 Base-Backbone interact. energy: -0.381 local terms energy: -56.819821 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -78.440957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.440957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.440957 (E_RNA) where: Base-Base interactions energy: -25.605 where: short stacking energy: -24.829 Base-Backbone interact. energy: -0.066 local terms energy: -52.770232 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: 0.475 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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -86.848825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848825 (E_RNA) where: Base-Base interactions energy: -43.567 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.426 local terms energy: -42.856098 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: 2.477 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: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -82.709202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.709202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.709202 (E_RNA) where: Base-Base interactions energy: -28.537 where: short stacking energy: -27.057 Base-Backbone interact. energy: 0.550 local terms energy: -54.722362 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -1.777 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -220.585319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.585319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.585319 (E_RNA) where: Base-Base interactions energy: -143.778 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.902 local terms energy: -75.904619 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -209.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.707628 (E_RNA) where: Base-Base interactions energy: -128.891 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.023 local terms energy: -80.792778 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -202.516562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.516562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.516562 (E_RNA) where: Base-Base interactions energy: -127.573 where: short stacking energy: -67.420 Base-Backbone interact. energy: -0.314 local terms energy: -74.628984 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -178.726962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.726962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.726962 (E_RNA) where: Base-Base interactions energy: -116.703 where: short stacking energy: -51.009 Base-Backbone interact. energy: -0.144 local terms energy: -61.879132 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -187.733528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.733528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.733528 (E_RNA) where: Base-Base interactions energy: -118.331 where: short stacking energy: -58.062 Base-Backbone interact. energy: -0.072 local terms energy: -69.330537 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -18.192 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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -91.169586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.169586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.169586 (E_RNA) where: Base-Base interactions energy: -42.750 where: short stacking energy: -41.523 Base-Backbone interact. energy: 0.675 local terms energy: -49.095242 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -104.503231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.503231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.503231 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -28.446 Base-Backbone interact. energy: 0.269 local terms energy: -59.910490 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -88.172751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.172751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.172751 (E_RNA) where: Base-Base interactions energy: -35.699 where: short stacking energy: -25.432 Base-Backbone interact. energy: -0.017 local terms energy: -52.457104 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -3.297 tors. eta vs tors. theta energy: -3.869 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: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -83.689279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.689279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.689279 (E_RNA) where: Base-Base interactions energy: -36.514 where: short stacking energy: -31.858 Base-Backbone interact. energy: -0.010 local terms energy: -47.166024 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -83.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.292606 (E_RNA) where: Base-Base interactions energy: -34.712 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.265 local terms energy: -48.315638 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -3.620 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -228.530474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.530474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.530474 (E_RNA) where: Base-Base interactions energy: -158.646 where: short stacking energy: -75.456 Base-Backbone interact. energy: -0.032 local terms energy: -69.852320 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -20.041 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -216.277929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.277929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.277929 (E_RNA) where: Base-Base interactions energy: -149.107 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.069 local terms energy: -67.101660 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -206.799656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.799656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.799656 (E_RNA) where: Base-Base interactions energy: -131.200 where: short stacking energy: -56.946 Base-Backbone interact. energy: -0.050 local terms energy: -75.549670 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -174.244719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.244719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.244719 (E_RNA) where: Base-Base interactions energy: -107.958 where: short stacking energy: -50.226 Base-Backbone interact. energy: -0.032 local terms energy: -66.255081 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -205.538178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.538178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.538178 (E_RNA) where: Base-Base interactions energy: -140.902 where: short stacking energy: -53.782 Base-Backbone interact. energy: -0.400 local terms energy: -64.235467 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -14.835 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -119.745791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.745791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.745791 (E_RNA) where: Base-Base interactions energy: -62.486 where: short stacking energy: -32.958 Base-Backbone interact. energy: -0.152 local terms energy: -57.106905 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -9.452 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -4.647 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -91.285307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.285307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.285307 (E_RNA) where: Base-Base interactions energy: -34.843 where: short stacking energy: -21.419 Base-Backbone interact. energy: 0.043 local terms energy: -56.485022 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -2.605 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: 476 Temperature: 1.250000 Total energy: -83.832198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.832198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.832198 (E_RNA) where: Base-Base interactions energy: -38.597 where: short stacking energy: -35.551 Base-Backbone interact. energy: -0.208 local terms energy: -45.027848 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -84.338467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.338467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.338467 (E_RNA) where: Base-Base interactions energy: -38.046 where: short stacking energy: -21.470 Base-Backbone interact. energy: -0.116 local terms energy: -46.175997 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -84.761856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.761856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.761856 (E_RNA) where: Base-Base interactions energy: -28.029 where: short stacking energy: -22.712 Base-Backbone interact. energy: -0.035 local terms energy: -56.698376 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: 0.921 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -212.241932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.241932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.241932 (E_RNA) where: Base-Base interactions energy: -133.442 where: short stacking energy: -57.824 Base-Backbone interact. energy: -0.997 local terms energy: -77.803007 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -19.536 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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -201.376710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.376710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.376710 (E_RNA) where: Base-Base interactions energy: -133.710 where: short stacking energy: -67.868 Base-Backbone interact. energy: -0.017 local terms energy: -67.649509 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -17.108 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -205.384621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.384621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.384621 (E_RNA) where: Base-Base interactions energy: -128.945 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.039 local terms energy: -76.401077 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -16.704 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: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -208.068474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.068474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.068474 (E_RNA) where: Base-Base interactions energy: -141.719 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.087 local terms energy: -66.262356 where: bonds (distance) C4'-P energy: -8.506 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -19.462 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -186.209609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.209609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.209609 (E_RNA) where: Base-Base interactions energy: -122.180 where: short stacking energy: -58.444 Base-Backbone interact. energy: -0.006 local terms energy: -64.023506 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -112.264393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.264393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.264393 (E_RNA) where: Base-Base interactions energy: -49.627 where: short stacking energy: -31.423 Base-Backbone interact. energy: -0.457 local terms energy: -62.181172 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -97.462012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.462012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.462012 (E_RNA) where: Base-Base interactions energy: -42.125 where: short stacking energy: -33.915 Base-Backbone interact. energy: -0.240 local terms energy: -55.096453 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -85.348198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.348198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.348198 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -29.367 Base-Backbone interact. energy: 0.764 local terms energy: -49.407974 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -82.264870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.264870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.264870 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -28.485 Base-Backbone interact. energy: 1.734 local terms energy: -48.100426 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: 2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -81.052300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.052300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.052300 (E_RNA) where: Base-Base interactions energy: -31.124 where: short stacking energy: -27.367 Base-Backbone interact. energy: -0.211 local terms energy: -49.717007 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -202.040780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.040780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.040780 (E_RNA) where: Base-Base interactions energy: -130.771 where: short stacking energy: -58.641 Base-Backbone interact. energy: -0.192 local terms energy: -71.078139 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -16.208 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -212.106907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.106907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.106907 (E_RNA) where: Base-Base interactions energy: -137.751 where: short stacking energy: -63.259 Base-Backbone interact. energy: -1.253 local terms energy: -73.102703 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -15.499 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -209.212643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.212643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.212643 (E_RNA) where: Base-Base interactions energy: -137.191 where: short stacking energy: -61.845 Base-Backbone interact. energy: -0.142 local terms energy: -71.879902 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -181.538710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.538710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.538710 (E_RNA) where: Base-Base interactions energy: -121.495 where: short stacking energy: -55.248 Base-Backbone interact. energy: -0.173 local terms energy: -59.870422 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -187.477923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.477923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.477923 (E_RNA) where: Base-Base interactions energy: -112.336 where: short stacking energy: -60.273 Base-Backbone interact. energy: -0.574 local terms energy: -74.567651 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -144.609290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.609290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.609290 (E_RNA) where: Base-Base interactions energy: -87.146 where: short stacking energy: -43.197 Base-Backbone interact. energy: 0.670 local terms energy: -58.133668 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -98.265389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.265389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.265389 (E_RNA) where: Base-Base interactions energy: -52.823 where: short stacking energy: -32.963 Base-Backbone interact. energy: 1.097 local terms energy: -46.539292 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -9.159 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -3.928 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -86.117696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.117696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.117696 (E_RNA) where: Base-Base interactions energy: -29.591 where: short stacking energy: -29.591 Base-Backbone interact. energy: -0.029 local terms energy: -56.497194 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -87.578811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.578811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.578811 (E_RNA) where: Base-Base interactions energy: -37.226 where: short stacking energy: -35.408 Base-Backbone interact. energy: -0.062 local terms energy: -50.290677 where: bonds (distance) C4'-P energy: -6.143 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -6.682 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: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -74.067736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.067736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.067736 (E_RNA) where: Base-Base interactions energy: -30.323 where: short stacking energy: -20.330 Base-Backbone interact. energy: -0.155 local terms energy: -43.589172 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -1.681 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -208.255295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.255295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.255295 (E_RNA) where: Base-Base interactions energy: -133.655 where: short stacking energy: -60.386 Base-Backbone interact. energy: 0.368 local terms energy: -74.968332 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -211.099926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.099926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.099926 (E_RNA) where: Base-Base interactions energy: -135.997 where: short stacking energy: -61.962 Base-Backbone interact. energy: -0.001 local terms energy: -75.101808 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -203.717652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.717652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.717652 (E_RNA) where: Base-Base interactions energy: -131.807 where: short stacking energy: -62.932 Base-Backbone interact. energy: -0.583 local terms energy: -71.327370 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -17.399 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: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -194.622123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.622123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.622123 (E_RNA) where: Base-Base interactions energy: -123.667 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.124 local terms energy: -70.831491 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -189.361344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.361344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.361344 (E_RNA) where: Base-Base interactions energy: -125.245 where: short stacking energy: -55.328 Base-Backbone interact. energy: -0.168 local terms energy: -63.948031 where: bonds (distance) C4'-P energy: -8.473 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -172.301207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.301207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.301207 (E_RNA) where: Base-Base interactions energy: -111.518 where: short stacking energy: -51.473 Base-Backbone interact. energy: -0.090 local terms energy: -60.693244 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -12.240 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -114.986320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.986320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.986320 (E_RNA) where: Base-Base interactions energy: -62.586 where: short stacking energy: -41.513 Base-Backbone interact. energy: -0.011 local terms energy: -52.389406 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -83.551903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.551903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.551903 (E_RNA) where: Base-Base interactions energy: -34.452 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.081 local terms energy: -49.018894 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -91.381085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.381085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.381085 (E_RNA) where: Base-Base interactions energy: -30.677 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.012 local terms energy: -60.692023 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -7.567 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -90.229832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.229832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.229832 (E_RNA) where: Base-Base interactions energy: -35.232 where: short stacking energy: -22.988 Base-Backbone interact. energy: -0.703 local terms energy: -54.295031 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -1.895 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: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -214.718253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.718253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.718253 (E_RNA) where: Base-Base interactions energy: -143.679 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.013 local terms energy: -71.025794 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -18.655 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: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -212.783052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.783052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.783052 (E_RNA) where: Base-Base interactions energy: -138.087 where: short stacking energy: -69.757 Base-Backbone interact. energy: -0.609 local terms energy: -74.086824 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -23.286 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -194.683428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.683428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.683428 (E_RNA) where: Base-Base interactions energy: -130.730 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.012 local terms energy: -63.940871 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -15.911 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -198.720310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.720310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.720310 (E_RNA) where: Base-Base interactions energy: -133.611 where: short stacking energy: -61.629 Base-Backbone interact. energy: -0.285 local terms energy: -64.824384 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -194.072427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.072427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.072427 (E_RNA) where: Base-Base interactions energy: -120.969 where: short stacking energy: -55.349 Base-Backbone interact. energy: -1.093 local terms energy: -72.009594 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -164.275043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.275043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.275043 (E_RNA) where: Base-Base interactions energy: -103.373 where: short stacking energy: -45.437 Base-Backbone interact. energy: -0.122 local terms energy: -60.780142 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -88.625713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.625713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.625713 (E_RNA) where: Base-Base interactions energy: -28.996 where: short stacking energy: -28.911 Base-Backbone interact. energy: -0.019 local terms energy: -59.611290 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -7.249 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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -85.976472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.976472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.976472 (E_RNA) where: Base-Base interactions energy: -37.624 where: short stacking energy: -32.026 Base-Backbone interact. energy: 0.822 local terms energy: -49.175343 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -6.270 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: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -84.956142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.956142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.956142 (E_RNA) where: Base-Base interactions energy: -30.372 where: short stacking energy: -30.372 Base-Backbone interact. energy: -0.039 local terms energy: -54.545383 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -70.713020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.713020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.713020 (E_RNA) where: Base-Base interactions energy: -21.176 where: short stacking energy: -20.026 Base-Backbone interact. energy: -0.498 local terms energy: -49.039290 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -221.313905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.313905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.313905 (E_RNA) where: Base-Base interactions energy: -148.743 where: short stacking energy: -66.800 Base-Backbone interact. energy: -0.573 local terms energy: -71.998455 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -211.334984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.334984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.334984 (E_RNA) where: Base-Base interactions energy: -133.493 where: short stacking energy: -63.901 Base-Backbone interact. energy: -0.130 local terms energy: -77.712846 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -201.258010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.258010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.258010 (E_RNA) where: Base-Base interactions energy: -123.786 where: short stacking energy: -57.353 Base-Backbone interact. energy: 1.610 local terms energy: -79.082589 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -16.988 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: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -200.298059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.298059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.298059 (E_RNA) where: Base-Base interactions energy: -131.118 where: short stacking energy: -51.613 Base-Backbone interact. energy: -0.331 local terms energy: -68.849630 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -9.648 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: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -191.578605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.578605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.578605 (E_RNA) where: Base-Base interactions energy: -117.819 where: short stacking energy: -52.555 Base-Backbone interact. energy: -0.177 local terms energy: -73.582516 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -11.183 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -159.652482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.652482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.652482 (E_RNA) where: Base-Base interactions energy: -102.051 where: short stacking energy: -49.878 Base-Backbone interact. energy: -0.063 local terms energy: -57.537824 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -9.705 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -94.617702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.617702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.617702 (E_RNA) where: Base-Base interactions energy: -40.900 where: short stacking energy: -40.900 Base-Backbone interact. energy: -1.486 local terms energy: -52.231717 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -87.539991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.539991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.539991 (E_RNA) where: Base-Base interactions energy: -29.937 where: short stacking energy: -29.937 Base-Backbone interact. energy: -0.049 local terms energy: -57.553816 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -83.375654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.375654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.375654 (E_RNA) where: Base-Base interactions energy: -35.582 where: short stacking energy: -34.701 Base-Backbone interact. energy: 1.523 local terms energy: -49.316500 where: bonds (distance) C4'-P energy: -8.531 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -74.737436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.737436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.737436 (E_RNA) where: Base-Base interactions energy: -25.931 where: short stacking energy: -16.190 Base-Backbone interact. energy: 1.481 local terms energy: -50.288036 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: 4.660 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -223.139830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.139830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.139830 (E_RNA) where: Base-Base interactions energy: -157.537 where: short stacking energy: -68.909 Base-Backbone interact. energy: 2.464 local terms energy: -68.065942 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -206.528472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.528472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.528472 (E_RNA) where: Base-Base interactions energy: -136.689 where: short stacking energy: -59.073 Base-Backbone interact. energy: -0.185 local terms energy: -69.654301 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -18.230 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: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -193.986858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.986858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.986858 (E_RNA) where: Base-Base interactions energy: -123.222 where: short stacking energy: -53.070 Base-Backbone interact. energy: -0.024 local terms energy: -70.740675 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -17.696 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -178.298583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.298583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.298583 (E_RNA) where: Base-Base interactions energy: -109.054 where: short stacking energy: -54.325 Base-Backbone interact. energy: 0.360 local terms energy: -69.605064 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -15.298 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: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -192.161809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.161809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.161809 (E_RNA) where: Base-Base interactions energy: -123.552 where: short stacking energy: -67.282 Base-Backbone interact. energy: 0.249 local terms energy: -68.859382 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -21.099 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: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -162.824021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.824021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.824021 (E_RNA) where: Base-Base interactions energy: -93.426 where: short stacking energy: -43.945 Base-Backbone interact. energy: -0.387 local terms energy: -69.011064 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -13.622 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -100.103647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.103647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.103647 (E_RNA) where: Base-Base interactions energy: -50.795 where: short stacking energy: -42.826 Base-Backbone interact. energy: -0.152 local terms energy: -49.156422 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -83.759630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.759630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.759630 (E_RNA) where: Base-Base interactions energy: -33.714 where: short stacking energy: -33.714 Base-Backbone interact. energy: 0.162 local terms energy: -50.208211 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -80.265470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.265470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.265470 (E_RNA) where: Base-Base interactions energy: -27.445 where: short stacking energy: -22.502 Base-Backbone interact. energy: -0.625 local terms energy: -52.195572 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -78.516834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.516834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.516834 (E_RNA) where: Base-Base interactions energy: -28.817 where: short stacking energy: -24.003 Base-Backbone interact. energy: -0.328 local terms energy: -49.371332 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -214.832888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.832888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.832888 (E_RNA) where: Base-Base interactions energy: -139.814 where: short stacking energy: -68.222 Base-Backbone interact. energy: -0.067 local terms energy: -74.951296 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -16.874 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -205.436151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.436151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.436151 (E_RNA) where: Base-Base interactions energy: -128.814 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.003 local terms energy: -76.619596 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -181.846934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.846934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.846934 (E_RNA) where: Base-Base interactions energy: -112.667 where: short stacking energy: -49.360 Base-Backbone interact. energy: -0.029 local terms energy: -69.151124 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -197.288962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.288962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.288962 (E_RNA) where: Base-Base interactions energy: -134.211 where: short stacking energy: -60.063 Base-Backbone interact. energy: -0.516 local terms energy: -62.561917 where: bonds (distance) C4'-P energy: -7.866 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -17.104 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: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -176.831174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.831174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.831174 (E_RNA) where: Base-Base interactions energy: -108.107 where: short stacking energy: -52.372 Base-Backbone interact. energy: -0.255 local terms energy: -68.469192 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -159.407308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.407308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.407308 (E_RNA) where: Base-Base interactions energy: -101.807 where: short stacking energy: -41.274 Base-Backbone interact. energy: -0.437 local terms energy: -57.163356 where: bonds (distance) C4'-P energy: -7.929 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -87.969548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.969548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.969548 (E_RNA) where: Base-Base interactions energy: -34.518 where: short stacking energy: -24.236 Base-Backbone interact. energy: -0.300 local terms energy: -53.152351 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -94.683573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.683573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.683573 (E_RNA) where: Base-Base interactions energy: -33.202 where: short stacking energy: -27.807 Base-Backbone interact. energy: -0.112 local terms energy: -61.369524 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -74.067184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.067184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.067184 (E_RNA) where: Base-Base interactions energy: -22.872 where: short stacking energy: -22.872 Base-Backbone interact. energy: 0.694 local terms energy: -51.888425 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -1.693 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -86.102180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.102180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.102180 (E_RNA) where: Base-Base interactions energy: -39.794 where: short stacking energy: -22.176 Base-Backbone interact. energy: -0.924 local terms energy: -45.384572 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -206.646730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.646730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.646730 (E_RNA) where: Base-Base interactions energy: -135.639 where: short stacking energy: -70.263 Base-Backbone interact. energy: 0.784 local terms energy: -71.792466 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -16.305 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: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -216.638858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.638858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.638858 (E_RNA) where: Base-Base interactions energy: -139.831 where: short stacking energy: -61.707 Base-Backbone interact. energy: -0.266 local terms energy: -76.542531 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -206.273500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.273500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.273500 (E_RNA) where: Base-Base interactions energy: -135.700 where: short stacking energy: -52.679 Base-Backbone interact. energy: -0.044 local terms energy: -70.529636 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -203.029575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.029575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.029575 (E_RNA) where: Base-Base interactions energy: -135.497 where: short stacking energy: -58.359 Base-Backbone interact. energy: -0.568 local terms energy: -66.963990 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -167.293077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.293077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.293077 (E_RNA) where: Base-Base interactions energy: -110.947 where: short stacking energy: -48.780 Base-Backbone interact. energy: -0.042 local terms energy: -56.304379 where: bonds (distance) C4'-P energy: -9.243 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -12.885 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: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -151.932842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.932842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.932842 (E_RNA) where: Base-Base interactions energy: -101.936 where: short stacking energy: -35.934 Base-Backbone interact. energy: -0.236 local terms energy: -49.760107 where: bonds (distance) C4'-P energy: -6.746 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -98.552288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.552288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.552288 (E_RNA) where: Base-Base interactions energy: -36.573 where: short stacking energy: -36.573 Base-Backbone interact. energy: -0.048 local terms energy: -61.931203 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -74.648331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.648331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.648331 (E_RNA) where: Base-Base interactions energy: -28.545 where: short stacking energy: -19.556 Base-Backbone interact. energy: -0.234 local terms energy: -45.869171 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: 4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -98.860938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.860938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.860938 (E_RNA) where: Base-Base interactions energy: -39.475 where: short stacking energy: -37.600 Base-Backbone interact. energy: 1.041 local terms energy: -60.426239 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -76.350280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.350280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.350280 (E_RNA) where: Base-Base interactions energy: -29.748 where: short stacking energy: -29.748 Base-Backbone interact. energy: 3.486 local terms energy: -50.088566 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -214.188683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.188683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.188683 (E_RNA) where: Base-Base interactions energy: -138.689 where: short stacking energy: -68.981 Base-Backbone interact. energy: 0.212 local terms energy: -75.711608 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -19.443 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -203.971407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971407 (E_RNA) where: Base-Base interactions energy: -127.498 where: short stacking energy: -56.496 Base-Backbone interact. energy: -0.506 local terms energy: -75.967583 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -18.116 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -205.714716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.714716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.714716 (E_RNA) where: Base-Base interactions energy: -131.451 where: short stacking energy: -65.908 Base-Backbone interact. energy: -0.149 local terms energy: -74.114464 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -183.010425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.010425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.010425 (E_RNA) where: Base-Base interactions energy: -121.227 where: short stacking energy: -51.557 Base-Backbone interact. energy: -0.136 local terms energy: -61.646925 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -17.181 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: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -187.103778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.103778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.103778 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.361 local terms energy: -55.544710 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -150.228152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.228152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.228152 (E_RNA) where: Base-Base interactions energy: -86.009 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.098 local terms energy: -64.121038 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -87.999081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.999081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.999081 (E_RNA) where: Base-Base interactions energy: -33.985 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.054 local terms energy: -53.959932 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -7.935 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -79.555955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.555955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.555955 (E_RNA) where: Base-Base interactions energy: -31.698 where: short stacking energy: -18.621 Base-Backbone interact. energy: -0.055 local terms energy: -47.803003 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -1.330 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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -72.412714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.412714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.412714 (E_RNA) where: Base-Base interactions energy: -26.470 where: short stacking energy: -25.471 Base-Backbone interact. energy: -0.272 local terms energy: -45.670087 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -78.371991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.371991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.371991 (E_RNA) where: Base-Base interactions energy: -32.980 where: short stacking energy: -32.980 Base-Backbone interact. energy: 0.331 local terms energy: -45.723860 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -5.372 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: 486 Temperature: 0.900000 Total energy: -208.587831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.587831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.587831 (E_RNA) where: Base-Base interactions energy: -135.927 where: short stacking energy: -64.247 Base-Backbone interact. energy: -0.046 local terms energy: -72.614588 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -20.777 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: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -213.654474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.654474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.654474 (E_RNA) where: Base-Base interactions energy: -140.130 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.111 local terms energy: -73.413297 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -193.368003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.368003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.368003 (E_RNA) where: Base-Base interactions energy: -121.783 where: short stacking energy: -59.753 Base-Backbone interact. energy: -0.300 local terms energy: -71.284541 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -18.488 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -187.220686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.220686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.220686 (E_RNA) where: Base-Base interactions energy: -107.479 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.006 local terms energy: -79.735004 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -182.461681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.461681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.461681 (E_RNA) where: Base-Base interactions energy: -116.305 where: short stacking energy: -53.184 Base-Backbone interact. energy: -0.005 local terms energy: -66.152152 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -164.569284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.569284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.569284 (E_RNA) where: Base-Base interactions energy: -101.165 where: short stacking energy: -51.817 Base-Backbone interact. energy: -0.140 local terms energy: -63.263672 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -94.118655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.118655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.118655 (E_RNA) where: Base-Base interactions energy: -38.367 where: short stacking energy: -19.674 Base-Backbone interact. energy: -0.010 local terms energy: -55.741022 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -79.441364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.441364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.441364 (E_RNA) where: Base-Base interactions energy: -31.349 where: short stacking energy: -27.564 Base-Backbone interact. energy: -0.172 local terms energy: -47.920801 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -85.143436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.143436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.143436 (E_RNA) where: Base-Base interactions energy: -28.573 where: short stacking energy: -28.198 Base-Backbone interact. energy: -0.007 local terms energy: -56.563108 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -10.313 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: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -76.088477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.088477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.088477 (E_RNA) where: Base-Base interactions energy: -18.073 where: short stacking energy: -17.833 Base-Backbone interact. energy: -0.182 local terms energy: -57.833505 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -225.865338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.865338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865338 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -63.716 Base-Backbone interact. energy: -0.031 local terms energy: -70.308271 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -210.027280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.027280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.027280 (E_RNA) where: Base-Base interactions energy: -145.108 where: short stacking energy: -63.888 Base-Backbone interact. energy: -0.116 local terms energy: -64.803336 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -16.452 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: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -184.659557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.659557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.659557 (E_RNA) where: Base-Base interactions energy: -118.731 where: short stacking energy: -50.686 Base-Backbone interact. energy: 0.413 local terms energy: -66.341331 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -16.940 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: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -201.958658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.958658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.958658 (E_RNA) where: Base-Base interactions energy: -127.878 where: short stacking energy: -66.296 Base-Backbone interact. energy: -0.072 local terms energy: -74.007998 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -22.392 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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -164.058333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.058333 (E_RNA) where: Base-Base interactions energy: -96.522 where: short stacking energy: -46.965 Base-Backbone interact. energy: -0.601 local terms energy: -66.935852 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -178.966827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.966827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.966827 (E_RNA) where: Base-Base interactions energy: -121.422 where: short stacking energy: -45.940 Base-Backbone interact. energy: -0.228 local terms energy: -57.317114 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -87.805360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.805360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.805360 (E_RNA) where: Base-Base interactions energy: -41.115 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.205 local terms energy: -46.485011 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -85.460745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.460745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.460745 (E_RNA) where: Base-Base interactions energy: -33.227 where: short stacking energy: -33.106 Base-Backbone interact. energy: -0.033 local terms energy: -52.200310 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -87.372836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.372836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.372836 (E_RNA) where: Base-Base interactions energy: -41.984 where: short stacking energy: -35.980 Base-Backbone interact. energy: 0.474 local terms energy: -45.862807 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -81.331140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.331140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.331140 (E_RNA) where: Base-Base interactions energy: -29.729 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.053 local terms energy: -51.549321 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -231.376323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.376323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.376323 (E_RNA) where: Base-Base interactions energy: -161.014 where: short stacking energy: -63.203 Base-Backbone interact. energy: -0.210 local terms energy: -70.153229 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -19.053 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -220.751902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.751902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.751902 (E_RNA) where: Base-Base interactions energy: -150.523 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.008 local terms energy: -70.220980 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -11.484 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -197.164685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.164685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.164685 (E_RNA) where: Base-Base interactions energy: -130.662 where: short stacking energy: -60.479 Base-Backbone interact. energy: -0.516 local terms energy: -65.986307 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -9.894 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -199.030422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.030422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.030422 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -66.072 Base-Backbone interact. energy: -0.166 local terms energy: -57.433015 where: bonds (distance) C4'-P energy: -7.466 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -4.223 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -173.067433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.067433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.067433 (E_RNA) where: Base-Base interactions energy: -115.269 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.147 local terms energy: -57.651078 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -165.244041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.244041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.244041 (E_RNA) where: Base-Base interactions energy: -106.824 where: short stacking energy: -40.511 Base-Backbone interact. energy: 2.472 local terms energy: -60.891924 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -91.658385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.658385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.658385 (E_RNA) where: Base-Base interactions energy: -39.567 where: short stacking energy: -39.567 Base-Backbone interact. energy: -0.004 local terms energy: -52.087337 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -8.345 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -96.427273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.427273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.427273 (E_RNA) where: Base-Base interactions energy: -36.240 where: short stacking energy: -35.082 Base-Backbone interact. energy: -0.208 local terms energy: -59.979459 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -78.082203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.082203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.082203 (E_RNA) where: Base-Base interactions energy: -21.256 where: short stacking energy: -21.081 Base-Backbone interact. energy: -0.096 local terms energy: -56.729775 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -6.895 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -75.641041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.641041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.641041 (E_RNA) where: Base-Base interactions energy: -24.953 where: short stacking energy: -21.692 Base-Backbone interact. energy: -0.199 local terms energy: -50.488859 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -5.458 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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -225.408311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.408311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.408311 (E_RNA) where: Base-Base interactions energy: -154.320 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.480 local terms energy: -70.609039 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -204.040041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.040041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.040041 (E_RNA) where: Base-Base interactions energy: -135.001 where: short stacking energy: -57.951 Base-Backbone interact. energy: -0.102 local terms energy: -68.936377 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -200.260511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.260511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.260511 (E_RNA) where: Base-Base interactions energy: -131.567 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.278 local terms energy: -68.414980 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -200.891799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.891799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.891799 (E_RNA) where: Base-Base interactions energy: -125.847 where: short stacking energy: -62.008 Base-Backbone interact. energy: -0.001 local terms energy: -75.042927 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -165.436348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.436348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.436348 (E_RNA) where: Base-Base interactions energy: -104.527 where: short stacking energy: -54.703 Base-Backbone interact. energy: -0.000 local terms energy: -60.909427 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -105.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589090 (E_RNA) where: Base-Base interactions energy: -44.826 where: short stacking energy: -31.541 Base-Backbone interact. energy: -0.273 local terms energy: -60.490305 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -11.689 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: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -141.082563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.082563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.082563 (E_RNA) where: Base-Base interactions energy: -85.091 where: short stacking energy: -34.256 Base-Backbone interact. energy: -0.279 local terms energy: -55.712638 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -95.712571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.712571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.712571 (E_RNA) where: Base-Base interactions energy: -40.649 where: short stacking energy: -35.027 Base-Backbone interact. energy: -1.219 local terms energy: -53.844595 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -9.396 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -4.989 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: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -86.783699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.783699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.783699 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -23.090 Base-Backbone interact. energy: -0.208 local terms energy: -51.390792 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -9.188 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -75.011621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.011621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.011621 (E_RNA) where: Base-Base interactions energy: -22.973 where: short stacking energy: -22.973 Base-Backbone interact. energy: 0.143 local terms energy: -52.181566 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -199.187633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.187633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.187633 (E_RNA) where: Base-Base interactions energy: -127.369 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.238 local terms energy: -71.580899 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -15.099 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: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -222.774695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.774695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.774695 (E_RNA) where: Base-Base interactions energy: -154.149 where: short stacking energy: -65.517 Base-Backbone interact. energy: -0.526 local terms energy: -68.099601 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -16.854 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -190.043566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.043566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.043566 (E_RNA) where: Base-Base interactions energy: -120.902 where: short stacking energy: -48.949 Base-Backbone interact. energy: -0.071 local terms energy: -69.069883 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -174.251991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.251991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.251991 (E_RNA) where: Base-Base interactions energy: -104.125 where: short stacking energy: -45.916 Base-Backbone interact. energy: -0.359 local terms energy: -69.767766 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -11.880 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -183.723324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.723324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.723324 (E_RNA) where: Base-Base interactions energy: -115.866 where: short stacking energy: -54.469 Base-Backbone interact. energy: 0.261 local terms energy: -68.118198 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -17.588 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -110.132734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.132734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.132734 (E_RNA) where: Base-Base interactions energy: -48.128 where: short stacking energy: -47.762 Base-Backbone interact. energy: -0.025 local terms energy: -61.979677 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -8.519 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -89.721597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.721597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.721597 (E_RNA) where: Base-Base interactions energy: -38.341 where: short stacking energy: -31.411 Base-Backbone interact. energy: -0.031 local terms energy: -51.349571 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -9.708 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -137.766285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.766285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.766285 (E_RNA) where: Base-Base interactions energy: -85.018 where: short stacking energy: -37.664 Base-Backbone interact. energy: -0.119 local terms energy: -52.629491 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -10.529 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: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -78.551858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.551858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.551858 (E_RNA) where: Base-Base interactions energy: -40.643 where: short stacking energy: -13.902 Base-Backbone interact. energy: -1.537 local terms energy: -36.371850 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -5.967 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: 0.270 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: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -72.527914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.527914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.527914 (E_RNA) where: Base-Base interactions energy: -19.568 where: short stacking energy: -19.266 Base-Backbone interact. energy: -0.164 local terms energy: -52.795631 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -206.610234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.610234 (E_RNA) where: Base-Base interactions energy: -136.956 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.101 local terms energy: -69.553403 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -209.297809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.297809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.297809 (E_RNA) where: Base-Base interactions energy: -140.701 where: short stacking energy: -65.657 Base-Backbone interact. energy: -0.189 local terms energy: -68.407654 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -188.351887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.351887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.351887 (E_RNA) where: Base-Base interactions energy: -124.814 where: short stacking energy: -59.555 Base-Backbone interact. energy: -0.110 local terms energy: -63.427892 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -13.747 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: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -173.887256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.887256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.887256 (E_RNA) where: Base-Base interactions energy: -101.799 where: short stacking energy: -51.077 Base-Backbone interact. energy: -0.307 local terms energy: -71.781698 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -15.901 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: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -194.481673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.481673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.481673 (E_RNA) where: Base-Base interactions energy: -124.553 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.327 local terms energy: -69.600962 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -105.471232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.471232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.471232 (E_RNA) where: Base-Base interactions energy: -48.556 where: short stacking energy: -27.782 Base-Backbone interact. energy: -0.046 local terms energy: -56.869132 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -107.723048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.723048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.723048 (E_RNA) where: Base-Base interactions energy: -55.451 where: short stacking energy: -42.499 Base-Backbone interact. energy: -0.112 local terms energy: -52.160082 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -3.547 tors. eta vs tors. theta energy: -7.294 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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -99.304521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.304521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.304521 (E_RNA) where: Base-Base interactions energy: -49.005 where: short stacking energy: -37.850 Base-Backbone interact. energy: -0.129 local terms energy: -50.170685 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -84.641857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.641857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.641857 (E_RNA) where: Base-Base interactions energy: -28.429 where: short stacking energy: -28.429 Base-Backbone interact. energy: -0.081 local terms energy: -56.132205 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -81.957370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.957370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.957370 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -23.905 Base-Backbone interact. energy: -0.536 local terms energy: -36.977723 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -0.851 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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -212.045465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.045465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.045465 (E_RNA) where: Base-Base interactions energy: -138.180 where: short stacking energy: -57.452 Base-Backbone interact. energy: -0.044 local terms energy: -73.821512 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -14.409 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: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -205.088748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.088748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.088748 (E_RNA) where: Base-Base interactions energy: -133.638 where: short stacking energy: -62.498 Base-Backbone interact. energy: -1.303 local terms energy: -70.148355 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -19.022 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: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -199.369246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.369246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.369246 (E_RNA) where: Base-Base interactions energy: -130.496 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.004 local terms energy: -68.869340 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -202.265750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.265750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.265750 (E_RNA) where: Base-Base interactions energy: -128.930 where: short stacking energy: -65.717 Base-Backbone interact. energy: -0.413 local terms energy: -72.923020 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -19.671 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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -152.754150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.754150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.754150 (E_RNA) where: Base-Base interactions energy: -83.693 where: short stacking energy: -44.795 Base-Backbone interact. energy: -1.187 local terms energy: -67.874774 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -168.059658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.059658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.059658 (E_RNA) where: Base-Base interactions energy: -104.644 where: short stacking energy: -47.478 Base-Backbone interact. energy: -0.739 local terms energy: -62.676683 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -10.055 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -90.790413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.790413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.790413 (E_RNA) where: Base-Base interactions energy: -32.525 where: short stacking energy: -26.468 Base-Backbone interact. energy: -0.954 local terms energy: -57.311490 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -91.842875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.842875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.842875 (E_RNA) where: Base-Base interactions energy: -50.283 where: short stacking energy: -28.158 Base-Backbone interact. energy: -0.717 local terms energy: -40.843028 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -90.397308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.397308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.397308 (E_RNA) where: Base-Base interactions energy: -41.858 where: short stacking energy: -20.150 Base-Backbone interact. energy: -1.470 local terms energy: -47.069790 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -72.075688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.075688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.075688 (E_RNA) where: Base-Base interactions energy: -26.502 where: short stacking energy: -26.502 Base-Backbone interact. energy: 0.003 local terms energy: -45.576378 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -219.458023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.458023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.458023 (E_RNA) where: Base-Base interactions energy: -156.811 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.057 local terms energy: -62.590261 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -15.192 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -206.162073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.162073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.162073 (E_RNA) where: Base-Base interactions energy: -122.199 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.000 local terms energy: -83.962381 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -24.197 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: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -195.008711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.008711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.008711 (E_RNA) where: Base-Base interactions energy: -132.641 where: short stacking energy: -59.282 Base-Backbone interact. energy: -0.113 local terms energy: -62.254910 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -2.462 tors. eta vs tors. theta energy: -18.290 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -184.043126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.043126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.043126 (E_RNA) where: Base-Base interactions energy: -109.304 where: short stacking energy: -55.638 Base-Backbone interact. energy: -0.408 local terms energy: -74.330788 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -20.636 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: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -112.519995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.519995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.519995 (E_RNA) where: Base-Base interactions energy: -49.866 where: short stacking energy: -26.591 Base-Backbone interact. energy: -0.076 local terms energy: -62.577854 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -4.998 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: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -153.445900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.445900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.445900 (E_RNA) where: Base-Base interactions energy: -95.135 where: short stacking energy: -42.529 Base-Backbone interact. energy: -0.064 local terms energy: -58.247517 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -88.440392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.440392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.440392 (E_RNA) where: Base-Base interactions energy: -42.220 where: short stacking energy: -42.220 Base-Backbone interact. energy: -0.116 local terms energy: -46.104789 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -104.665032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.665032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.665032 (E_RNA) where: Base-Base interactions energy: -50.070 where: short stacking energy: -29.530 Base-Backbone interact. energy: -0.155 local terms energy: -54.439071 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -11.375 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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -79.058838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.058838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.058838 (E_RNA) where: Base-Base interactions energy: -35.213 where: short stacking energy: -28.574 Base-Backbone interact. energy: 4.581 local terms energy: -48.426700 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -81.464057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.464057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.464057 (E_RNA) where: Base-Base interactions energy: -32.734 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.190 local terms energy: -48.540078 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -215.843868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.843868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.843868 (E_RNA) where: Base-Base interactions energy: -153.617 where: short stacking energy: -59.532 Base-Backbone interact. energy: -0.080 local terms energy: -62.147124 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -198.969904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.969904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.969904 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.001 local terms energy: -75.724767 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -21.066 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -195.728399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.728399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.728399 (E_RNA) where: Base-Base interactions energy: -125.286 where: short stacking energy: -58.327 Base-Backbone interact. energy: -0.135 local terms energy: -70.307700 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -15.742 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: 494 Temperature: 1.050000 Total energy: -190.092892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.092892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.092892 (E_RNA) where: Base-Base interactions energy: -120.643 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.264 local terms energy: -69.185670 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -188.352010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.352010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.352010 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -52.706 Base-Backbone interact. energy: -0.456 local terms energy: -61.917333 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -122.485622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.485622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.485622 (E_RNA) where: Base-Base interactions energy: -76.075 where: short stacking energy: -32.466 Base-Backbone interact. energy: 0.767 local terms energy: -47.177705 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -105.902194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.902194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.902194 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -38.298 Base-Backbone interact. energy: -0.079 local terms energy: -63.092161 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -94.741763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.741763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.741763 (E_RNA) where: Base-Base interactions energy: -41.569 where: short stacking energy: -27.599 Base-Backbone interact. energy: 0.001 local terms energy: -53.174113 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -2.336 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: 494 Temperature: 1.300000 Total energy: -91.706103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.706103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.706103 (E_RNA) where: Base-Base interactions energy: -32.739 where: short stacking energy: -32.274 Base-Backbone interact. energy: 0.416 local terms energy: -59.383104 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -6.383 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -84.783000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.783000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.783000 (E_RNA) where: Base-Base interactions energy: -37.719 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.055 local terms energy: -47.008602 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -1.469 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: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -219.893048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.893048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.893048 (E_RNA) where: Base-Base interactions energy: -149.223 where: short stacking energy: -66.834 Base-Backbone interact. energy: -0.127 local terms energy: -70.542777 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -203.946570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.946570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.946570 (E_RNA) where: Base-Base interactions energy: -135.313 where: short stacking energy: -60.032 Base-Backbone interact. energy: -0.125 local terms energy: -68.508982 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -16.915 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: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -192.502823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.502823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.502823 (E_RNA) where: Base-Base interactions energy: -121.385 where: short stacking energy: -61.674 Base-Backbone interact. energy: -0.003 local terms energy: -71.114537 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -192.860619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.860619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.860619 (E_RNA) where: Base-Base interactions energy: -125.534 where: short stacking energy: -56.722 Base-Backbone interact. energy: -0.055 local terms energy: -67.272163 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -196.495079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.495079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.495079 (E_RNA) where: Base-Base interactions energy: -124.602 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.893 local terms energy: -70.999228 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -96.014830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.014830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.014830 (E_RNA) where: Base-Base interactions energy: -39.887 where: short stacking energy: -40.946 Base-Backbone interact. energy: 1.096 local terms energy: -57.223532 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -92.073644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.073644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.073644 (E_RNA) where: Base-Base interactions energy: -38.089 where: short stacking energy: -27.619 Base-Backbone interact. energy: -0.251 local terms energy: -53.733801 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -83.890751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.890751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.890751 (E_RNA) where: Base-Base interactions energy: -21.912 where: short stacking energy: -21.912 Base-Backbone interact. energy: -0.172 local terms energy: -61.806171 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -81.643080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.643080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.643080 (E_RNA) where: Base-Base interactions energy: -37.700 where: short stacking energy: -37.700 Base-Backbone interact. energy: -0.006 local terms energy: -43.936695 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -6.537 flat angles P-C4'-P energy: -8.585 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: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -83.111717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.111717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.111717 (E_RNA) where: Base-Base interactions energy: -30.368 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.116 local terms energy: -52.628362 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -216.337540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.337540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.337540 (E_RNA) where: Base-Base interactions energy: -136.479 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.076 local terms energy: -79.782893 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -218.662415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.662415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.662415 (E_RNA) where: Base-Base interactions energy: -146.247 where: short stacking energy: -65.325 Base-Backbone interact. energy: -0.034 local terms energy: -72.380601 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -196.952135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.952135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.952135 (E_RNA) where: Base-Base interactions energy: -134.104 where: short stacking energy: -57.604 Base-Backbone interact. energy: -0.024 local terms energy: -62.823943 where: bonds (distance) C4'-P energy: -8.339 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -194.898033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.898033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.898033 (E_RNA) where: Base-Base interactions energy: -123.739 where: short stacking energy: -58.818 Base-Backbone interact. energy: -0.023 local terms energy: -71.135879 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -191.402534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.402534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.402534 (E_RNA) where: Base-Base interactions energy: -118.837 where: short stacking energy: -55.531 Base-Backbone interact. energy: -0.013 local terms energy: -72.552586 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -148.512548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.512548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.512548 (E_RNA) where: Base-Base interactions energy: -88.634 where: short stacking energy: -51.714 Base-Backbone interact. energy: -1.075 local terms energy: -58.803446 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -85.891742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.891742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.891742 (E_RNA) where: Base-Base interactions energy: -24.762 where: short stacking energy: -25.262 Base-Backbone interact. energy: -0.005 local terms energy: -61.124327 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -78.499182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.499182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.499182 (E_RNA) where: Base-Base interactions energy: -25.713 where: short stacking energy: -24.982 Base-Backbone interact. energy: -0.089 local terms energy: -52.697821 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: 1.150 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: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -89.747761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.747761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.747761 (E_RNA) where: Base-Base interactions energy: -40.158 where: short stacking energy: -27.043 Base-Backbone interact. energy: -1.290 local terms energy: -48.300550 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -91.034533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.034533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.034533 (E_RNA) where: Base-Base interactions energy: -43.068 where: short stacking energy: -31.422 Base-Backbone interact. energy: -0.284 local terms energy: -47.682402 where: bonds (distance) C4'-P energy: -9.247 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -210.683402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.683402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.683402 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.089 local terms energy: -72.067927 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -18.560 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -207.781707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.781707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.781707 (E_RNA) where: Base-Base interactions energy: -132.932 where: short stacking energy: -63.235 Base-Backbone interact. energy: -0.045 local terms energy: -74.804669 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -21.060 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: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -183.965128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.965128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.965128 (E_RNA) where: Base-Base interactions energy: -120.785 where: short stacking energy: -55.945 Base-Backbone interact. energy: -0.057 local terms energy: -63.122894 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -197.926889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.926889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.926889 (E_RNA) where: Base-Base interactions energy: -125.455 where: short stacking energy: -58.035 Base-Backbone interact. energy: -0.104 local terms energy: -72.367916 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -19.084 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: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -176.662358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.662358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.662358 (E_RNA) where: Base-Base interactions energy: -116.222 where: short stacking energy: -52.182 Base-Backbone interact. energy: -0.115 local terms energy: -60.324881 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -86.318010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.318010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.318010 (E_RNA) where: Base-Base interactions energy: -31.626 where: short stacking energy: -31.138 Base-Backbone interact. energy: -0.883 local terms energy: -53.808950 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -7.612 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -119.425032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.425032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.425032 (E_RNA) where: Base-Base interactions energy: -65.262 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.500 local terms energy: -53.662133 where: bonds (distance) C4'-P energy: -9.301 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -86.997609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.997609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.997609 (E_RNA) where: Base-Base interactions energy: -39.988 where: short stacking energy: -35.960 Base-Backbone interact. energy: -1.082 local terms energy: -45.927593 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -0.626 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -81.613634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.613634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.613634 (E_RNA) where: Base-Base interactions energy: -38.350 where: short stacking energy: -30.768 Base-Backbone interact. energy: 3.956 local terms energy: -47.219754 where: bonds (distance) C4'-P energy: -8.531 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -74.650023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.650023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.650023 (E_RNA) where: Base-Base interactions energy: -18.863 where: short stacking energy: -18.863 Base-Backbone interact. energy: -0.403 local terms energy: -55.384315 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -204.646479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.646479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.646479 (E_RNA) where: Base-Base interactions energy: -121.730 where: short stacking energy: -58.947 Base-Backbone interact. energy: -0.946 local terms energy: -81.969964 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -213.121012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.121012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.121012 (E_RNA) where: Base-Base interactions energy: -130.061 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.577 local terms energy: -82.483256 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -21.807 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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -204.261015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.261015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.261015 (E_RNA) where: Base-Base interactions energy: -133.860 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.038 local terms energy: -70.362971 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -14.914 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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -198.654984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.654984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.654984 (E_RNA) where: Base-Base interactions energy: -132.188 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.033 local terms energy: -66.433646 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -158.787543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.787543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.787543 (E_RNA) where: Base-Base interactions energy: -101.926 where: short stacking energy: -44.587 Base-Backbone interact. energy: -1.518 local terms energy: -55.343991 where: bonds (distance) C4'-P energy: -8.469 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -11.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -98.593822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.593822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.593822 (E_RNA) where: Base-Base interactions energy: -34.528 where: short stacking energy: -34.136 Base-Backbone interact. energy: 3.285 local terms energy: -67.350853 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -8.183 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: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -108.590076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.590076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.590076 (E_RNA) where: Base-Base interactions energy: -52.548 where: short stacking energy: -34.198 Base-Backbone interact. energy: -0.054 local terms energy: -55.987892 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -97.227286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.227286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.227286 (E_RNA) where: Base-Base interactions energy: -43.282 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.078 local terms energy: -53.867359 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -82.458675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.458675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.458675 (E_RNA) where: Base-Base interactions energy: -31.506 where: short stacking energy: -31.506 Base-Backbone interact. energy: -0.034 local terms energy: -50.918627 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -83.395551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.395551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.395551 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -34.930 Base-Backbone interact. energy: -0.177 local terms energy: -48.288676 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -4.132 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: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -208.924019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.924019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.924019 (E_RNA) where: Base-Base interactions energy: -128.878 where: short stacking energy: -58.391 Base-Backbone interact. energy: -0.011 local terms energy: -80.034938 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -210.598342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.598342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.598342 (E_RNA) where: Base-Base interactions energy: -137.372 where: short stacking energy: -54.265 Base-Backbone interact. energy: 0.453 local terms energy: -73.679160 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -15.515 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: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -204.846980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.846980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.846980 (E_RNA) where: Base-Base interactions energy: -125.614 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.098 local terms energy: -79.134506 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -15.824 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: 499 Temperature: 1.050000 Total energy: -204.489237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.489237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.489237 (E_RNA) where: Base-Base interactions energy: -141.627 where: short stacking energy: -50.607 Base-Backbone interact. energy: -0.479 local terms energy: -62.383500 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -14.287 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: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -188.770342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.770342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.770342 (E_RNA) where: Base-Base interactions energy: -120.151 where: short stacking energy: -60.882 Base-Backbone interact. energy: -1.165 local terms energy: -67.454233 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -102.834067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.834067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.834067 (E_RNA) where: Base-Base interactions energy: -46.878 where: short stacking energy: -46.631 Base-Backbone interact. energy: -0.107 local terms energy: -55.849019 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -5.978 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: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -91.440432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.440432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.440432 (E_RNA) where: Base-Base interactions energy: -43.466 where: short stacking energy: -22.686 Base-Backbone interact. energy: -0.398 local terms energy: -47.576138 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -81.070177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.070177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.070177 (E_RNA) where: Base-Base interactions energy: -31.492 where: short stacking energy: -30.909 Base-Backbone interact. energy: -0.350 local terms energy: -49.227841 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -2.770 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -84.665599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.665599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.665599 (E_RNA) where: Base-Base interactions energy: -35.533 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.093 local terms energy: -49.039219 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -77.206853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.206853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.206853 (E_RNA) where: Base-Base interactions energy: -36.215 where: short stacking energy: -17.360 Base-Backbone interact. energy: -0.784 local terms energy: -40.207734 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -3.315 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: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -209.585276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.585276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.585276 (E_RNA) where: Base-Base interactions energy: -133.506 where: short stacking energy: -66.928 Base-Backbone interact. energy: -0.013 local terms energy: -76.065488 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -206.564717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.564717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.564717 (E_RNA) where: Base-Base interactions energy: -132.446 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.000 local terms energy: -74.118490 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -18.731 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: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -205.151115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.151115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.151115 (E_RNA) where: Base-Base interactions energy: -133.534 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.019 local terms energy: -71.598497 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -187.463201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.463201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.463201 (E_RNA) where: Base-Base interactions energy: -130.183 where: short stacking energy: -58.273 Base-Backbone interact. energy: 1.014 local terms energy: -58.294015 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -180.376583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.376583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.376583 (E_RNA) where: Base-Base interactions energy: -115.607 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.010 local terms energy: -64.760060 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -93.873492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.873492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.873492 (E_RNA) where: Base-Base interactions energy: -33.406 where: short stacking energy: -33.406 Base-Backbone interact. energy: -0.022 local terms energy: -60.445368 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -94.508492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.508492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.508492 (E_RNA) where: Base-Base interactions energy: -43.442 where: short stacking energy: -32.056 Base-Backbone interact. energy: -0.288 local terms energy: -50.778575 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -91.233163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.233163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.233163 (E_RNA) where: Base-Base interactions energy: -43.802 where: short stacking energy: -22.273 Base-Backbone interact. energy: -1.107 local terms energy: -46.324019 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -5.784 flat angles P-C4'-P energy: -9.148 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: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -89.049637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.049637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.049637 (E_RNA) where: Base-Base interactions energy: -40.557 where: short stacking energy: -29.571 Base-Backbone interact. energy: 0.039 local terms energy: -48.531281 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -8.573 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -7.137 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: 500 Temperature: 1.350000 Total energy: -79.376449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.376449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.376449 (E_RNA) where: Base-Base interactions energy: -27.266 where: short stacking energy: -23.331 Base-Backbone interact. energy: -0.170 local terms energy: -51.940112 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -4.025 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: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -215.777064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.777064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.777064 (E_RNA) where: Base-Base interactions energy: -138.245 where: short stacking energy: -60.426 Base-Backbone interact. energy: 0.029 local terms energy: -77.560733 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -19.702 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: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -200.557941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.557941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.557941 (E_RNA) where: Base-Base interactions energy: -133.141 where: short stacking energy: -59.408 Base-Backbone interact. energy: -0.340 local terms energy: -67.077267 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -203.824637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.824637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.824637 (E_RNA) where: Base-Base interactions energy: -124.310 where: short stacking energy: -57.824 Base-Backbone interact. energy: 0.195 local terms energy: -79.708899 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -18.227 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: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -209.504896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.504896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.504896 (E_RNA) where: Base-Base interactions energy: -148.332 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.767 local terms energy: -60.405953 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -10.614 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -13.494 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: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -158.709215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.709215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.709215 (E_RNA) where: Base-Base interactions energy: -89.770 where: short stacking energy: -44.358 Base-Backbone interact. energy: -0.005 local terms energy: -68.934584 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -16.293 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -92.193922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.193922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.193922 (E_RNA) where: Base-Base interactions energy: -41.099 where: short stacking energy: -31.586 Base-Backbone interact. energy: -0.199 local terms energy: -50.896068 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -102.624092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.624092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.624092 (E_RNA) where: Base-Base interactions energy: -41.137 where: short stacking energy: -41.137 Base-Backbone interact. energy: -0.061 local terms energy: -61.426037 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -90.261836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.261836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.261836 (E_RNA) where: Base-Base interactions energy: -37.960 where: short stacking energy: -37.960 Base-Backbone interact. energy: 0.133 local terms energy: -52.434817 where: bonds (distance) C4'-P energy: -7.869 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -79.979686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.979686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.979686 (E_RNA) where: Base-Base interactions energy: -38.232 where: short stacking energy: -23.974 Base-Backbone interact. energy: -0.290 local terms energy: -41.457839 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: 3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -86.080093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.080093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.080093 (E_RNA) where: Base-Base interactions energy: -42.510 where: short stacking energy: -32.094 Base-Backbone interact. energy: -0.343 local terms energy: -43.226281 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -2.315 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 20024461 moves confirmed later: 24005988 all moves confirmed: 44030449 percent of confirmed moves: 5.503806 current total energy: -159.745849 recalc. total energy: -159.745849 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17202933 moves confirmed later: 20284800 all moves confirmed: 37487733 percent of confirmed moves: 4.685967 current total energy: -161.150082 recalc. total energy: -161.150082 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 21489165 moves confirmed later: 25829947 all moves confirmed: 47319112 percent of confirmed moves: 5.914889 current total energy: -176.036138 recalc. total energy: -176.036138 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15646223 moves confirmed later: 18200722 all moves confirmed: 33846945 percent of confirmed moves: 4.230868 current total energy: -127.109361 recalc. total energy: -127.109361 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16907797 moves confirmed later: 19899911 all moves confirmed: 36807708 percent of confirmed moves: 4.600963 current total energy: -61.848126 recalc. total energy: -61.848126 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13948533 moves confirmed later: 15967733 all moves confirmed: 29916266 percent of confirmed moves: 3.739533 current total energy: -117.295366 recalc. total energy: -117.295366 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 24348912 moves confirmed later: 29659152 all moves confirmed: 54008064 percent of confirmed moves: 6.751008 current total energy: -26.483968 recalc. total energy: -26.483968 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17819398 moves confirmed later: 21055756 all moves confirmed: 38875154 percent of confirmed moves: 4.859394 current total energy: -61.539475 recalc. total energy: -61.539475 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 24317759 moves confirmed later: 29619188 all moves confirmed: 53936947 percent of confirmed moves: 6.742118 current total energy: -44.965266 recalc. total energy: -44.965266 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 19372577 moves confirmed later: 23145739 all moves confirmed: 42518316 percent of confirmed moves: 5.314789 current total energy: -34.358218 recalc. total energy: -34.358218 out arg RESULTS//1/mir155-ea6cb099_01 Time of doing 8000000 iterations: 2120.064 seconds