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/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viangchan-2762aeae/inputs/seq.fa: 1 curr_seq: _AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUUUCUACUAAGUGUAGAUUCUCAGGUCAAGAUGUUGAAAU 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 1 Temperature: 1.300000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -159.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339065 (E_RNA) where: Base-Base interactions energy: 4.487 where: short stacking energy: 4.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -226.127069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.127069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.127069 (E_RNA) where: Base-Base interactions energy: -92.400 where: short stacking energy: -92.400 Base-Backbone interact. energy: -0.144 local terms energy: -133.582522 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -241.675552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.675552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.675552 (E_RNA) where: Base-Base interactions energy: -114.728 where: short stacking energy: -78.898 Base-Backbone interact. energy: -0.602 local terms energy: -126.345532 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -217.129459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.129459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.129459 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.013 local terms energy: -123.184044 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -191.094536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.094536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.094536 (E_RNA) where: Base-Base interactions energy: -73.289 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.546 local terms energy: -117.259082 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -18.700 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: 2 Temperature: 1.100000 Total energy: -209.343558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.343558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.343558 (E_RNA) where: Base-Base interactions energy: -96.396 where: short stacking energy: -59.770 Base-Backbone interact. energy: -0.131 local terms energy: -112.816991 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -163.937062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.937062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.937062 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -63.237 Base-Backbone interact. energy: 0.280 local terms energy: -100.910994 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -175.861987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.861987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.861987 (E_RNA) where: Base-Base interactions energy: -69.863 where: short stacking energy: -39.065 Base-Backbone interact. energy: -0.080 local terms energy: -105.918870 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -11.250 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -159.351092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.351092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.351092 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -159.505057 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -34.641 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -159.682251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.682251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.682251 (E_RNA) where: Base-Base interactions energy: -0.228 where: short stacking energy: -0.228 Base-Backbone interact. energy: -0.000 local terms energy: -159.454516 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -17.689 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -159.319347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.319347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.319347 (E_RNA) where: Base-Base interactions energy: -0.220 where: short stacking energy: -0.220 Base-Backbone interact. energy: -0.000 local terms energy: -159.098814 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -17.689 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -256.080146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.080146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.080146 (E_RNA) where: Base-Base interactions energy: -125.873 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.307 local terms energy: -129.900294 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -268.370491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.370491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.370491 (E_RNA) where: Base-Base interactions energy: -152.885 where: short stacking energy: -76.083 Base-Backbone interact. energy: -0.566 local terms energy: -114.920012 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.192 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -222.980532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.980532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.980532 (E_RNA) where: Base-Base interactions energy: -105.405 where: short stacking energy: -85.480 Base-Backbone interact. energy: -0.422 local terms energy: -117.152888 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -293.415788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.415788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.415788 (E_RNA) where: Base-Base interactions energy: -181.210 where: short stacking energy: -82.787 Base-Backbone interact. energy: 0.037 local terms energy: -112.243653 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -188.466756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.466756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.466756 (E_RNA) where: Base-Base interactions energy: -78.759 where: short stacking energy: -63.371 Base-Backbone interact. energy: -0.630 local terms energy: -109.078185 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -230.485267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.485267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.485267 (E_RNA) where: Base-Base interactions energy: -124.763 where: short stacking energy: -70.885 Base-Backbone interact. energy: -0.244 local terms energy: -105.478067 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -14.305 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -181.532703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.532703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.532703 (E_RNA) where: Base-Base interactions energy: -85.948 where: short stacking energy: -56.572 Base-Backbone interact. energy: -0.392 local terms energy: -95.192358 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -183.468280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.468280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.468280 (E_RNA) where: Base-Base interactions energy: -103.247 where: short stacking energy: -63.791 Base-Backbone interact. energy: 0.166 local terms energy: -80.387350 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -151.613560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.613560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.613560 (E_RNA) where: Base-Base interactions energy: -59.442 where: short stacking energy: -31.296 Base-Backbone interact. energy: -0.408 local terms energy: -91.763458 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.230 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -129.422451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.422451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.422451 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -41.460 Base-Backbone interact. energy: 0.492 local terms energy: -88.579229 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -303.825139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.825139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.825139 (E_RNA) where: Base-Base interactions energy: -186.331 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.297 local terms energy: -117.197169 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -262.311603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.311603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.311603 (E_RNA) where: Base-Base interactions energy: -137.303 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.760 local terms energy: -124.248672 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -16.834 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -328.120837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.120837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.120837 (E_RNA) where: Base-Base interactions energy: -207.152 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.170 local terms energy: -120.798346 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -246.976878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.976878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.976878 (E_RNA) where: Base-Base interactions energy: -127.413 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.163 local terms energy: -119.400976 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -23.282 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -262.634017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.634017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.634017 (E_RNA) where: Base-Base interactions energy: -149.902 where: short stacking energy: -84.109 Base-Backbone interact. energy: 0.440 local terms energy: -113.172908 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -197.322628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.322628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.322628 (E_RNA) where: Base-Base interactions energy: -94.352 where: short stacking energy: -49.712 Base-Backbone interact. energy: -0.849 local terms energy: -102.121890 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -16.614 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -165.134020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.134020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.134020 (E_RNA) where: Base-Base interactions energy: -75.065 where: short stacking energy: -48.317 Base-Backbone interact. energy: 0.549 local terms energy: -90.618462 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -5.737 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -145.155285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.155285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.155285 (E_RNA) where: Base-Base interactions energy: -58.296 where: short stacking energy: -41.002 Base-Backbone interact. energy: -0.211 local terms energy: -86.647894 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: 1.746 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -148.447370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.447370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.447370 (E_RNA) where: Base-Base interactions energy: -62.106 where: short stacking energy: -35.176 Base-Backbone interact. energy: -0.252 local terms energy: -86.089912 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: 2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -131.028253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.028253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.028253 (E_RNA) where: Base-Base interactions energy: -45.159 where: short stacking energy: -29.106 Base-Backbone interact. energy: 1.042 local terms energy: -86.910500 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -330.312985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.312985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.312985 (E_RNA) where: Base-Base interactions energy: -205.648 where: short stacking energy: -82.393 Base-Backbone interact. energy: -2.985 local terms energy: -121.680658 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -379.860698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.860698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.860698 (E_RNA) where: Base-Base interactions energy: -253.189 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.140 local terms energy: -126.530895 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -29.002 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: 5 Temperature: 1.000000 Total energy: -261.271246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.271246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.271246 (E_RNA) where: Base-Base interactions energy: -153.776 where: short stacking energy: -81.059 Base-Backbone interact. energy: -1.029 local terms energy: -106.466021 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -251.992613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.992613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.992613 (E_RNA) where: Base-Base interactions energy: -142.136 where: short stacking energy: -69.517 Base-Backbone interact. energy: -0.329 local terms energy: -109.527598 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -22.091 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -264.467169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.467169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.467169 (E_RNA) where: Base-Base interactions energy: -165.887 where: short stacking energy: -62.852 Base-Backbone interact. energy: -2.558 local terms energy: -96.021588 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -214.528744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.528744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.528744 (E_RNA) where: Base-Base interactions energy: -110.204 where: short stacking energy: -54.634 Base-Backbone interact. energy: -0.681 local terms energy: -103.643430 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -14.326 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -230.415673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.415673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.415673 (E_RNA) where: Base-Base interactions energy: -136.672 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.418 local terms energy: -93.324878 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -7.063 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -166.983846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.983846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.983846 (E_RNA) where: Base-Base interactions energy: -81.268 where: short stacking energy: -28.979 Base-Backbone interact. energy: -1.296 local terms energy: -84.420163 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -155.484489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.484489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.484489 (E_RNA) where: Base-Base interactions energy: -67.206 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.846 local terms energy: -87.432641 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -12.679 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -128.458570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.458570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.458570 (E_RNA) where: Base-Base interactions energy: -45.186 where: short stacking energy: -38.115 Base-Backbone interact. energy: -0.921 local terms energy: -82.352052 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -391.107560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.107560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.107560 (E_RNA) where: Base-Base interactions energy: -250.382 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.555 local terms energy: -140.170424 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -356.414233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.414233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.414233 (E_RNA) where: Base-Base interactions energy: -238.406 where: short stacking energy: -97.038 Base-Backbone interact. energy: -0.384 local terms energy: -117.624733 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -315.195993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.195993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195993 (E_RNA) where: Base-Base interactions energy: -192.147 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.661 local terms energy: -122.387487 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -289.891504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.891504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.891504 (E_RNA) where: Base-Base interactions energy: -183.292 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.562 local terms energy: -106.037265 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -268.767762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.767762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.767762 (E_RNA) where: Base-Base interactions energy: -143.540 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.437 local terms energy: -124.790688 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -203.516194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.516194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.516194 (E_RNA) where: Base-Base interactions energy: -97.125 where: short stacking energy: -64.117 Base-Backbone interact. energy: -0.092 local terms energy: -106.299231 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -14.487 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -200.708882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.708882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.708882 (E_RNA) where: Base-Base interactions energy: -108.485 where: short stacking energy: -51.493 Base-Backbone interact. energy: -1.307 local terms energy: -90.916496 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -203.972246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.972246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.972246 (E_RNA) where: Base-Base interactions energy: -110.309 where: short stacking energy: -67.357 Base-Backbone interact. energy: 0.500 local terms energy: -94.162469 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -132.126889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.126889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.126889 (E_RNA) where: Base-Base interactions energy: -53.108 where: short stacking energy: -38.139 Base-Backbone interact. energy: -0.439 local terms energy: -78.579887 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: 0.944 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -134.183500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.183500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.183500 (E_RNA) where: Base-Base interactions energy: -50.698 where: short stacking energy: -32.536 Base-Backbone interact. energy: -1.080 local terms energy: -82.404570 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -399.714651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.714651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.714651 (E_RNA) where: Base-Base interactions energy: -270.131 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.916 local terms energy: -128.667968 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -405.725096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.725096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.725096 (E_RNA) where: Base-Base interactions energy: -271.021 where: short stacking energy: -120.471 Base-Backbone interact. energy: -1.101 local terms energy: -133.603438 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -37.692 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: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -328.380049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.380049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.380049 (E_RNA) where: Base-Base interactions energy: -194.238 where: short stacking energy: -87.331 Base-Backbone interact. energy: -1.015 local terms energy: -133.126574 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -312.530241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.530241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.530241 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -65.770 Base-Backbone interact. energy: -1.257 local terms energy: -119.762385 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -285.867360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.867360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.867360 (E_RNA) where: Base-Base interactions energy: -176.769 where: short stacking energy: -76.589 Base-Backbone interact. energy: 1.933 local terms energy: -111.031410 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -20.577 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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -201.530453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.530453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.530453 (E_RNA) where: Base-Base interactions energy: -101.977 where: short stacking energy: -66.549 Base-Backbone interact. energy: -0.518 local terms energy: -99.035642 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -8.127 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: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -166.277006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.277006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.277006 (E_RNA) where: Base-Base interactions energy: -89.512 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.199 local terms energy: -76.565969 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -4.883 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -159.575341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.575341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.575341 (E_RNA) where: Base-Base interactions energy: -60.836 where: short stacking energy: -56.966 Base-Backbone interact. energy: 0.145 local terms energy: -98.885021 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -148.073196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.073196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.073196 (E_RNA) where: Base-Base interactions energy: -61.348 where: short stacking energy: -58.453 Base-Backbone interact. energy: 0.758 local terms energy: -87.482784 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -123.479704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.479704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.479704 (E_RNA) where: Base-Base interactions energy: -45.945 where: short stacking energy: -41.905 Base-Backbone interact. energy: -0.317 local terms energy: -77.217665 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -410.743053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.743053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.743053 (E_RNA) where: Base-Base interactions energy: -273.693 where: short stacking energy: -120.196 Base-Backbone interact. energy: -2.020 local terms energy: -135.029669 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -372.192170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.192170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.192170 (E_RNA) where: Base-Base interactions energy: -249.628 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.213 local terms energy: -122.351905 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -364.264543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.264543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.264543 (E_RNA) where: Base-Base interactions energy: -230.120 where: short stacking energy: -102.195 Base-Backbone interact. energy: -0.494 local terms energy: -133.651250 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -32.738 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -301.895525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.895525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.895525 (E_RNA) where: Base-Base interactions energy: -182.821 where: short stacking energy: -76.416 Base-Backbone interact. energy: -1.522 local terms energy: -117.552182 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -16.149 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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -258.964270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.964270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.964270 (E_RNA) where: Base-Base interactions energy: -155.180 where: short stacking energy: -68.923 Base-Backbone interact. energy: -0.464 local terms energy: -103.320113 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -221.423945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.423945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.423945 (E_RNA) where: Base-Base interactions energy: -125.526 where: short stacking energy: -71.734 Base-Backbone interact. energy: -1.319 local terms energy: -94.579266 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -14.355 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -172.463045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.463045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.463045 (E_RNA) where: Base-Base interactions energy: -69.322 where: short stacking energy: -57.114 Base-Backbone interact. energy: -0.173 local terms energy: -102.967637 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -149.181058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.181058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.181058 (E_RNA) where: Base-Base interactions energy: -53.711 where: short stacking energy: -43.784 Base-Backbone interact. energy: -0.730 local terms energy: -94.740430 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -154.583814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.583814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.583814 (E_RNA) where: Base-Base interactions energy: -59.444 where: short stacking energy: -44.218 Base-Backbone interact. energy: -0.252 local terms energy: -94.887739 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -125.678487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.678487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.678487 (E_RNA) where: Base-Base interactions energy: -41.017 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.605 local terms energy: -84.056076 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -412.402290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.402290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.402290 (E_RNA) where: Base-Base interactions energy: -276.502 where: short stacking energy: -117.308 Base-Backbone interact. energy: -2.842 local terms energy: -133.057606 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -385.639276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.639276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.639276 (E_RNA) where: Base-Base interactions energy: -258.153 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.481 local terms energy: -127.005059 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -35.815 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: 9 Temperature: 1.000000 Total energy: -409.760791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.760791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.760791 (E_RNA) where: Base-Base interactions energy: -269.060 where: short stacking energy: -128.075 Base-Backbone interact. energy: 0.311 local terms energy: -141.011340 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -277.152195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.152195 (E_RNA) where: Base-Base interactions energy: -163.385 where: short stacking energy: -77.356 Base-Backbone interact. energy: -0.418 local terms energy: -113.349198 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -17.777 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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -283.851199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.851199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.851199 (E_RNA) where: Base-Base interactions energy: -159.345 where: short stacking energy: -70.831 Base-Backbone interact. energy: -1.696 local terms energy: -122.810671 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -16.819 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -184.475736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.475736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.475736 (E_RNA) where: Base-Base interactions energy: -87.979 where: short stacking energy: -60.090 Base-Backbone interact. energy: -1.039 local terms energy: -95.458094 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -201.787833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.787833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.787833 (E_RNA) where: Base-Base interactions energy: -119.732 where: short stacking energy: -53.080 Base-Backbone interact. energy: -0.145 local terms energy: -81.911012 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -6.089 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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -160.122387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.122387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.122387 (E_RNA) where: Base-Base interactions energy: -56.391 where: short stacking energy: -50.487 Base-Backbone interact. energy: -0.473 local terms energy: -103.258507 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -10.004 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -144.234655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.234655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.234655 (E_RNA) where: Base-Base interactions energy: -47.059 where: short stacking energy: -42.526 Base-Backbone interact. energy: -0.944 local terms energy: -96.231757 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -130.542257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.542257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.542257 (E_RNA) where: Base-Base interactions energy: -52.241 where: short stacking energy: -32.408 Base-Backbone interact. energy: -1.599 local terms energy: -76.702232 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: 4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -418.467058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.467058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.467058 (E_RNA) where: Base-Base interactions energy: -271.549 where: short stacking energy: -119.291 Base-Backbone interact. energy: -2.420 local terms energy: -144.497821 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -389.498734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.498734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.498734 (E_RNA) where: Base-Base interactions energy: -243.320 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.672 local terms energy: -145.507079 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -416.344981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.344981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.344981 (E_RNA) where: Base-Base interactions energy: -276.067 where: short stacking energy: -117.697 Base-Backbone interact. energy: 0.974 local terms energy: -141.251797 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -36.267 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -329.108874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.108874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.108874 (E_RNA) where: Base-Base interactions energy: -202.857 where: short stacking energy: -92.346 Base-Backbone interact. energy: 2.549 local terms energy: -128.801178 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -302.575902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.575902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.575902 (E_RNA) where: Base-Base interactions energy: -200.263 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.151 local terms energy: -102.162366 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -172.938443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.938443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.938443 (E_RNA) where: Base-Base interactions energy: -66.057 where: short stacking energy: -53.652 Base-Backbone interact. energy: 0.043 local terms energy: -106.924418 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -196.784426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.784426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.784426 (E_RNA) where: Base-Base interactions energy: -105.306 where: short stacking energy: -53.265 Base-Backbone interact. energy: 0.084 local terms energy: -91.562782 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.537 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -161.995535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.995535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.995535 (E_RNA) where: Base-Base interactions energy: -75.226 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.138 local terms energy: -86.631715 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -130.102452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.102452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.102452 (E_RNA) where: Base-Base interactions energy: -45.896 where: short stacking energy: -32.327 Base-Backbone interact. energy: 1.815 local terms energy: -86.022168 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: 4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -131.181026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.181026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.181026 (E_RNA) where: Base-Base interactions energy: -53.151 where: short stacking energy: -43.944 Base-Backbone interact. energy: 0.260 local terms energy: -78.289246 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -2.965 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -420.733712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.733712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.733712 (E_RNA) where: Base-Base interactions energy: -277.022 where: short stacking energy: -126.248 Base-Backbone interact. energy: -2.350 local terms energy: -141.361351 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -434.236349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.236349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.236349 (E_RNA) where: Base-Base interactions energy: -293.188 where: short stacking energy: -123.423 Base-Backbone interact. energy: -0.868 local terms energy: -140.180854 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -364.245366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.245366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.245366 (E_RNA) where: Base-Base interactions energy: -219.904 where: short stacking energy: -99.739 Base-Backbone interact. energy: -0.288 local terms energy: -144.053088 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -311.267347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.267347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.267347 (E_RNA) where: Base-Base interactions energy: -202.060 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.154 local terms energy: -109.053269 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -24.512 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -318.584148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.584148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.584148 (E_RNA) where: Base-Base interactions energy: -205.192 where: short stacking energy: -85.513 Base-Backbone interact. energy: -0.232 local terms energy: -113.160315 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -208.196398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.196398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.196398 (E_RNA) where: Base-Base interactions energy: -113.296 where: short stacking energy: -63.091 Base-Backbone interact. energy: -0.331 local terms energy: -94.569214 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -145.095792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.095792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.095792 (E_RNA) where: Base-Base interactions energy: -48.035 where: short stacking energy: -44.069 Base-Backbone interact. energy: 0.189 local terms energy: -97.249045 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -141.625583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.625583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.625583 (E_RNA) where: Base-Base interactions energy: -41.797 where: short stacking energy: -37.586 Base-Backbone interact. energy: -0.732 local terms energy: -99.096920 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -21.740 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -135.770558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.770558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.770558 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -49.451 Base-Backbone interact. energy: -0.331 local terms energy: -82.959447 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.685474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.685474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.685474 (E_RNA) where: Base-Base interactions energy: -51.193 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.129 local terms energy: -68.364029 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -5.793 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -443.794175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.794175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.794175 (E_RNA) where: Base-Base interactions energy: -296.795 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.214 local terms energy: -146.784718 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -416.351055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.351055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.351055 (E_RNA) where: Base-Base interactions energy: -269.483 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.714 local terms energy: -146.154552 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -365.624324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.624324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.624324 (E_RNA) where: Base-Base interactions energy: -232.203 where: short stacking energy: -108.910 Base-Backbone interact. energy: -1.891 local terms energy: -131.530272 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -295.007930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.007930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.007930 (E_RNA) where: Base-Base interactions energy: -188.855 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.217 local terms energy: -105.935780 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -313.607295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.607295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.607295 (E_RNA) where: Base-Base interactions energy: -213.919 where: short stacking energy: -79.957 Base-Backbone interact. energy: 4.363 local terms energy: -104.050765 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -12.757 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -244.469163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.469163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.469163 (E_RNA) where: Base-Base interactions energy: -134.074 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.618 local terms energy: -109.776533 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -172.534191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.534191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.534191 (E_RNA) where: Base-Base interactions energy: -71.257 where: short stacking energy: -54.144 Base-Backbone interact. energy: -1.206 local terms energy: -100.070621 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -14.395 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: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -135.693906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.693906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.693906 (E_RNA) where: Base-Base interactions energy: -55.756 where: short stacking energy: -38.571 Base-Backbone interact. energy: 0.395 local terms energy: -80.332651 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: 4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -138.177671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.177671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.177671 (E_RNA) where: Base-Base interactions energy: -71.083 where: short stacking energy: -38.422 Base-Backbone interact. energy: -0.522 local terms energy: -66.573115 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -1.673 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -118.047637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.047637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.047637 (E_RNA) where: Base-Base interactions energy: -44.417 where: short stacking energy: -29.543 Base-Backbone interact. energy: 0.372 local terms energy: -74.002455 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: 4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -451.549062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.549062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.549062 (E_RNA) where: Base-Base interactions energy: -306.318 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.162 local terms energy: -145.068960 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -394.631070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.631070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.631070 (E_RNA) where: Base-Base interactions energy: -261.275 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.150 local terms energy: -133.206128 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -392.332206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.332206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.332206 (E_RNA) where: Base-Base interactions energy: -255.788 where: short stacking energy: -112.969 Base-Backbone interact. energy: 0.213 local terms energy: -136.756914 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -33.504 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -392.457546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.457546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.457546 (E_RNA) where: Base-Base interactions energy: -266.449 where: short stacking energy: -95.296 Base-Backbone interact. energy: -0.376 local terms energy: -125.632339 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -26.920 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -265.148773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.148773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.148773 (E_RNA) where: Base-Base interactions energy: -155.979 where: short stacking energy: -79.497 Base-Backbone interact. energy: -0.357 local terms energy: -108.812799 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -13.722 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: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -259.815406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.815406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.815406 (E_RNA) where: Base-Base interactions energy: -136.424 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.822 local terms energy: -122.569876 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -27.032 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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -167.331380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.331380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.331380 (E_RNA) where: Base-Base interactions energy: -72.534 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.330 local terms energy: -94.467193 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -142.355744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.355744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.355744 (E_RNA) where: Base-Base interactions energy: -54.531 where: short stacking energy: -41.208 Base-Backbone interact. energy: -0.955 local terms energy: -86.870523 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -3.529 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: 13 Temperature: 1.300000 Total energy: -120.891379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.891379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.891379 (E_RNA) where: Base-Base interactions energy: -28.036 where: short stacking energy: -22.583 Base-Backbone interact. energy: -0.309 local terms energy: -92.546319 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: 4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -132.370441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.370441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.370441 (E_RNA) where: Base-Base interactions energy: -56.752 where: short stacking energy: -43.050 Base-Backbone interact. energy: 0.853 local terms energy: -76.471874 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -447.457017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.457017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.457017 (E_RNA) where: Base-Base interactions energy: -290.137 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.194 local terms energy: -157.126643 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -403.192478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.192478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.192478 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -117.500 Base-Backbone interact. energy: -0.950 local terms energy: -136.996830 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -405.553808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.553808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.553808 (E_RNA) where: Base-Base interactions energy: -268.983 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.318 local terms energy: -136.252318 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -357.931669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.931669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.931669 (E_RNA) where: Base-Base interactions energy: -234.441 where: short stacking energy: -100.015 Base-Backbone interact. energy: 0.669 local terms energy: -124.160338 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -272.779063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.779063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.779063 (E_RNA) where: Base-Base interactions energy: -149.375 where: short stacking energy: -90.912 Base-Backbone interact. energy: -1.699 local terms energy: -121.705024 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -272.754514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.754514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.754514 (E_RNA) where: Base-Base interactions energy: -162.263 where: short stacking energy: -91.036 Base-Backbone interact. energy: -0.243 local terms energy: -110.249062 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -153.301658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.301658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.301658 (E_RNA) where: Base-Base interactions energy: -63.487 where: short stacking energy: -48.070 Base-Backbone interact. energy: 1.052 local terms energy: -90.866329 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -0.974 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -158.076657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.076657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076657 (E_RNA) where: Base-Base interactions energy: -58.824 where: short stacking energy: -44.386 Base-Backbone interact. energy: -0.394 local terms energy: -98.858923 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -15.021 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -132.243834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.243834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.243834 (E_RNA) where: Base-Base interactions energy: -48.563 where: short stacking energy: -40.335 Base-Backbone interact. energy: -0.582 local terms energy: -83.098565 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: 2.405 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: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -142.806210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.806210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.806210 (E_RNA) where: Base-Base interactions energy: -56.657 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.168 local terms energy: -85.981190 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -448.828386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.828386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.828386 (E_RNA) where: Base-Base interactions energy: -306.217 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.151 local terms energy: -142.460218 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -407.259627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.259627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.259627 (E_RNA) where: Base-Base interactions energy: -265.987 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.302 local terms energy: -140.970357 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -400.511118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.511118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.511118 (E_RNA) where: Base-Base interactions energy: -272.558 where: short stacking energy: -113.434 Base-Backbone interact. energy: -0.268 local terms energy: -127.684852 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -382.296767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.296767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.296767 (E_RNA) where: Base-Base interactions energy: -241.962 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.622 local terms energy: -139.713060 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -273.902993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.902993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.902993 (E_RNA) where: Base-Base interactions energy: -153.328 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.608 local terms energy: -119.967811 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -225.361489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.361489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.361489 (E_RNA) where: Base-Base interactions energy: -129.743 where: short stacking energy: -72.338 Base-Backbone interact. energy: -0.811 local terms energy: -94.807961 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -16.894 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: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -152.995675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.995675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.995675 (E_RNA) where: Base-Base interactions energy: -69.583 where: short stacking energy: -47.574 Base-Backbone interact. energy: -0.366 local terms energy: -83.046361 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -11.270 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: 15 Temperature: 1.250000 Total energy: -144.138103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.138103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.138103 (E_RNA) where: Base-Base interactions energy: -56.867 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.059 local terms energy: -87.212488 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -129.826788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.826788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.826788 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.657 local terms energy: -77.932110 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -16.021 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: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -134.089440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.089440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.089440 (E_RNA) where: Base-Base interactions energy: -57.674 where: short stacking energy: -24.884 Base-Backbone interact. energy: -0.849 local terms energy: -75.565706 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -472.756675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.756675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.756675 (E_RNA) where: Base-Base interactions energy: -317.478 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.098 local terms energy: -155.180802 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -415.962284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.962284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.962284 (E_RNA) where: Base-Base interactions energy: -282.864 where: short stacking energy: -118.582 Base-Backbone interact. energy: 0.742 local terms energy: -133.840611 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -376.063305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.063305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.063305 (E_RNA) where: Base-Base interactions energy: -236.920 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.105 local terms energy: -139.038442 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -34.940 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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -387.967168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.967168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.967168 (E_RNA) where: Base-Base interactions energy: -262.311 where: short stacking energy: -116.245 Base-Backbone interact. energy: 0.767 local terms energy: -126.423015 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -254.171068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.171068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.171068 (E_RNA) where: Base-Base interactions energy: -140.082 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.812 local terms energy: -113.276438 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -256.469313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.469313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.469313 (E_RNA) where: Base-Base interactions energy: -150.392 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.094 local terms energy: -105.982689 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -157.094693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.094693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.094693 (E_RNA) where: Base-Base interactions energy: -50.991 where: short stacking energy: -50.056 Base-Backbone interact. energy: -0.475 local terms energy: -105.628791 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.830 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -146.457877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.457877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.457877 (E_RNA) where: Base-Base interactions energy: -69.358 where: short stacking energy: -50.643 Base-Backbone interact. energy: 0.569 local terms energy: -77.668708 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: 0.733 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -169.785098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.785098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.785098 (E_RNA) where: Base-Base interactions energy: -76.769 where: short stacking energy: -37.144 Base-Backbone interact. energy: -0.370 local terms energy: -92.646152 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -18.241 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -137.354902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.354902 (E_RNA) where: Base-Base interactions energy: -49.214 where: short stacking energy: -43.453 Base-Backbone interact. energy: 0.374 local terms energy: -88.515178 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -479.144072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.144072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.144072 (E_RNA) where: Base-Base interactions energy: -323.702 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.374 local terms energy: -155.068224 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -423.375997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.375997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.375997 (E_RNA) where: Base-Base interactions energy: -290.580 where: short stacking energy: -120.717 Base-Backbone interact. energy: -1.028 local terms energy: -131.767871 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -33.032 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: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -391.257045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.257045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.257045 (E_RNA) where: Base-Base interactions energy: -251.662 where: short stacking energy: -101.169 Base-Backbone interact. energy: -0.418 local terms energy: -139.176452 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -374.572145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.572145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.572145 (E_RNA) where: Base-Base interactions energy: -247.791 where: short stacking energy: -99.496 Base-Backbone interact. energy: 0.901 local terms energy: -127.682853 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -31.044 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: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -261.580731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.580731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.580731 (E_RNA) where: Base-Base interactions energy: -142.911 where: short stacking energy: -70.035 Base-Backbone interact. energy: 0.009 local terms energy: -118.678354 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.081 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -253.767154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.767154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.767154 (E_RNA) where: Base-Base interactions energy: -147.834 where: short stacking energy: -60.203 Base-Backbone interact. energy: 0.000 local terms energy: -105.933475 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -149.687729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.687729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.687729 (E_RNA) where: Base-Base interactions energy: -49.715 where: short stacking energy: -48.278 Base-Backbone interact. energy: -1.115 local terms energy: -98.857820 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -18.464 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: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -186.392950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.392950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.392950 (E_RNA) where: Base-Base interactions energy: -93.803 where: short stacking energy: -43.997 Base-Backbone interact. energy: -0.863 local terms energy: -91.726742 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -132.464728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.464728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.464728 (E_RNA) where: Base-Base interactions energy: -50.822 where: short stacking energy: -39.558 Base-Backbone interact. energy: 2.018 local terms energy: -83.660498 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: 2.352 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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -120.979480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.979480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.979480 (E_RNA) where: Base-Base interactions energy: -50.652 where: short stacking energy: -46.341 Base-Backbone interact. energy: -0.607 local terms energy: -69.719920 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -11.015 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: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -475.007609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.007609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.007609 (E_RNA) where: Base-Base interactions energy: -322.290 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.225 local terms energy: -152.492769 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -43.219 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -430.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.278498 (E_RNA) where: Base-Base interactions energy: -290.098 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.350 local terms energy: -139.830271 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -392.969411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.969411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.969411 (E_RNA) where: Base-Base interactions energy: -254.709 where: short stacking energy: -110.271 Base-Backbone interact. energy: -0.217 local terms energy: -138.043419 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -36.926 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -380.102479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.102479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.102479 (E_RNA) where: Base-Base interactions energy: -254.437 where: short stacking energy: -100.834 Base-Backbone interact. energy: -0.148 local terms energy: -125.516733 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -301.122023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.122023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.122023 (E_RNA) where: Base-Base interactions energy: -186.904 where: short stacking energy: -93.164 Base-Backbone interact. energy: 0.654 local terms energy: -114.872372 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -235.585230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.585230 (E_RNA) where: Base-Base interactions energy: -124.307 where: short stacking energy: -64.171 Base-Backbone interact. energy: -0.281 local terms energy: -110.997765 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -212.875118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.875118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.875118 (E_RNA) where: Base-Base interactions energy: -116.458 where: short stacking energy: -55.517 Base-Backbone interact. energy: -0.363 local terms energy: -96.054184 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -153.591715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.591715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.591715 (E_RNA) where: Base-Base interactions energy: -61.839 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.501 local terms energy: -91.251887 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -11.258 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -142.724746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.724746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.724746 (E_RNA) where: Base-Base interactions energy: -55.076 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.736 local terms energy: -86.912073 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -10.635 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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -128.328825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.328825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.328825 (E_RNA) where: Base-Base interactions energy: -42.412 where: short stacking energy: -31.335 Base-Backbone interact. energy: -2.121 local terms energy: -83.796191 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -9.542 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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -475.651937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.651937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.651937 (E_RNA) where: Base-Base interactions energy: -313.375 where: short stacking energy: -135.118 Base-Backbone interact. energy: -0.489 local terms energy: -161.788199 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -418.151689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.151689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.151689 (E_RNA) where: Base-Base interactions energy: -279.008 where: short stacking energy: -106.563 Base-Backbone interact. energy: -1.034 local terms energy: -138.109398 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -32.051 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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -391.893215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.893215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.893215 (E_RNA) where: Base-Base interactions energy: -243.043 where: short stacking energy: -108.875 Base-Backbone interact. energy: -0.728 local terms energy: -148.122508 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -33.435 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -379.330603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.330603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.330603 (E_RNA) where: Base-Base interactions energy: -245.200 where: short stacking energy: -107.467 Base-Backbone interact. energy: -2.047 local terms energy: -132.084074 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -299.167460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.167460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.167460 (E_RNA) where: Base-Base interactions energy: -188.643 where: short stacking energy: -86.250 Base-Backbone interact. energy: 0.350 local terms energy: -110.874219 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -16.596 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -256.005249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.005249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.005249 (E_RNA) where: Base-Base interactions energy: -144.403 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.133 local terms energy: -111.469276 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -234.105413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.105413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.105413 (E_RNA) where: Base-Base interactions energy: -135.447 where: short stacking energy: -65.891 Base-Backbone interact. energy: -0.527 local terms energy: -98.131935 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -13.127 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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -146.642792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.642792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.642792 (E_RNA) where: Base-Base interactions energy: -54.669 where: short stacking energy: -42.931 Base-Backbone interact. energy: 0.796 local terms energy: -92.768996 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -15.945 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -138.084690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.084690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.084690 (E_RNA) where: Base-Base interactions energy: -60.859 where: short stacking energy: -34.867 Base-Backbone interact. energy: 2.162 local terms energy: -79.387226 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: 5.367 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: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -134.881639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.881639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.881639 (E_RNA) where: Base-Base interactions energy: -55.150 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.605 local terms energy: -79.125783 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -480.530076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.530076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530076 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -146.113 Base-Backbone interact. energy: 0.257 local terms energy: -152.911009 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -45.241 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: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -427.968450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.968450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.968450 (E_RNA) where: Base-Base interactions energy: -292.704 where: short stacking energy: -124.432 Base-Backbone interact. energy: 0.127 local terms energy: -135.391544 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -400.738125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.738125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.738125 (E_RNA) where: Base-Base interactions energy: -270.768 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.105 local terms energy: -129.865152 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -35.903 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -376.513213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.513213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.513213 (E_RNA) where: Base-Base interactions energy: -247.970 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.555 local terms energy: -127.987530 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -285.384886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.384886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.384886 (E_RNA) where: Base-Base interactions energy: -182.748 where: short stacking energy: -80.364 Base-Backbone interact. energy: -0.500 local terms energy: -102.136290 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -246.594178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.594178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.594178 (E_RNA) where: Base-Base interactions energy: -140.584 where: short stacking energy: -93.210 Base-Backbone interact. energy: -0.862 local terms energy: -105.148585 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -17.978 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: 20 Temperature: 1.200000 Total energy: -225.797573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.797573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.797573 (E_RNA) where: Base-Base interactions energy: -121.277 where: short stacking energy: -69.036 Base-Backbone interact. energy: -1.061 local terms energy: -103.460186 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -139.959951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.959951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.959951 (E_RNA) where: Base-Base interactions energy: -48.206 where: short stacking energy: -44.606 Base-Backbone interact. energy: 1.405 local terms energy: -93.159097 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -136.051253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.051253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.051253 (E_RNA) where: Base-Base interactions energy: -42.658 where: short stacking energy: -28.555 Base-Backbone interact. energy: 1.167 local terms energy: -94.560131 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -6.737 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -129.697333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.697333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.697333 (E_RNA) where: Base-Base interactions energy: -40.873 where: short stacking energy: -29.506 Base-Backbone interact. energy: -0.299 local terms energy: -88.525720 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -477.677718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.677718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677718 (E_RNA) where: Base-Base interactions energy: -318.469 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.247 local terms energy: -158.961226 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -408.599840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.599840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.599840 (E_RNA) where: Base-Base interactions energy: -266.274 where: short stacking energy: -99.235 Base-Backbone interact. energy: -0.425 local terms energy: -141.900308 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -31.543 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -392.983766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.983766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.983766 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -115.063 Base-Backbone interact. energy: -1.005 local terms energy: -132.247690 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -33.944 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: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -382.316857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.316857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.316857 (E_RNA) where: Base-Base interactions energy: -250.179 where: short stacking energy: -112.199 Base-Backbone interact. energy: -1.700 local terms energy: -130.438611 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -32.819 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -301.574234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.574234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.574234 (E_RNA) where: Base-Base interactions energy: -185.169 where: short stacking energy: -82.328 Base-Backbone interact. energy: -0.163 local terms energy: -116.242215 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -23.856 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -251.734957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.734957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.734957 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -77.058 Base-Backbone interact. energy: -0.472 local terms energy: -102.733632 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -10.497 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -246.414182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.414182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.414182 (E_RNA) where: Base-Base interactions energy: -148.610 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.301 local terms energy: -97.502565 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -18.591 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: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -173.240563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.240563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.240563 (E_RNA) where: Base-Base interactions energy: -71.578 where: short stacking energy: -66.950 Base-Backbone interact. energy: -1.113 local terms energy: -100.549759 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -9.608 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: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -134.894094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.894094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.894094 (E_RNA) where: Base-Base interactions energy: -52.471 where: short stacking energy: -33.974 Base-Backbone interact. energy: -0.649 local terms energy: -81.774686 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: 3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -131.303473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.303473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.303473 (E_RNA) where: Base-Base interactions energy: -50.128 where: short stacking energy: -41.337 Base-Backbone interact. energy: -0.232 local terms energy: -80.943794 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: 4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -476.415263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.415263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.415263 (E_RNA) where: Base-Base interactions energy: -326.387 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.096 local terms energy: -149.932576 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -431.368779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.368779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.368779 (E_RNA) where: Base-Base interactions energy: -285.332 where: short stacking energy: -126.179 Base-Backbone interact. energy: -0.407 local terms energy: -145.630215 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -396.541919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.541919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.541919 (E_RNA) where: Base-Base interactions energy: -252.763 where: short stacking energy: -112.326 Base-Backbone interact. energy: 1.539 local terms energy: -145.318358 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -367.172584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.172584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.172584 (E_RNA) where: Base-Base interactions energy: -239.349 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.176 local terms energy: -127.647903 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -302.641997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.641997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.641997 (E_RNA) where: Base-Base interactions energy: -183.000 where: short stacking energy: -76.420 Base-Backbone interact. energy: -0.119 local terms energy: -119.523391 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -256.326193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.326193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.326193 (E_RNA) where: Base-Base interactions energy: -141.423 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.198 local terms energy: -114.705536 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -21.377 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -259.322721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.322721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.322721 (E_RNA) where: Base-Base interactions energy: -149.237 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.931 local terms energy: -109.154264 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -150.040873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.040873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.040873 (E_RNA) where: Base-Base interactions energy: -55.076 where: short stacking energy: -45.141 Base-Backbone interact. energy: -0.137 local terms energy: -94.828009 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -146.699418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.699418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.699418 (E_RNA) where: Base-Base interactions energy: -64.434 where: short stacking energy: -50.222 Base-Backbone interact. energy: -0.470 local terms energy: -81.795338 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -132.506136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.506136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.506136 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -36.247 Base-Backbone interact. energy: -0.405 local terms energy: -76.737703 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -475.413082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.413082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.413082 (E_RNA) where: Base-Base interactions energy: -312.441 where: short stacking energy: -141.949 Base-Backbone interact. energy: -0.563 local terms energy: -162.408484 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -44.834 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -399.994847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.994847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.994847 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.185 local terms energy: -143.514694 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -33.553 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: 23 Temperature: 1.000000 Total energy: -410.080307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.080307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.080307 (E_RNA) where: Base-Base interactions energy: -270.723 where: short stacking energy: -108.618 Base-Backbone interact. energy: -2.304 local terms energy: -137.053007 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -371.657294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.657294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.657294 (E_RNA) where: Base-Base interactions energy: -239.948 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.225 local terms energy: -131.484855 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -36.429 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: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -301.031518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.031518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.031518 (E_RNA) where: Base-Base interactions energy: -182.403 where: short stacking energy: -81.775 Base-Backbone interact. energy: 0.800 local terms energy: -119.427965 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -269.250251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.250251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.250251 (E_RNA) where: Base-Base interactions energy: -151.953 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.141 local terms energy: -117.156625 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -226.450715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.450715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.450715 (E_RNA) where: Base-Base interactions energy: -130.804 where: short stacking energy: -65.601 Base-Backbone interact. energy: -0.363 local terms energy: -95.284476 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -12.864 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -157.343897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.343897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.343897 (E_RNA) where: Base-Base interactions energy: -63.274 where: short stacking energy: -63.081 Base-Backbone interact. energy: -0.298 local terms energy: -93.772497 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -131.658528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.658528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.658528 (E_RNA) where: Base-Base interactions energy: -40.352 where: short stacking energy: -28.336 Base-Backbone interact. energy: -2.149 local terms energy: -89.157496 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -129.123295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.123295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.123295 (E_RNA) where: Base-Base interactions energy: -42.246 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.025 local terms energy: -86.852552 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: 3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -476.452184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.452184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.452184 (E_RNA) where: Base-Base interactions energy: -323.099 where: short stacking energy: -134.386 Base-Backbone interact. energy: -0.821 local terms energy: -152.532474 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -42.630 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -419.322046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.322046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.322046 (E_RNA) where: Base-Base interactions energy: -284.046 where: short stacking energy: -124.618 Base-Backbone interact. energy: 0.115 local terms energy: -135.390903 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -411.021001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.021001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.021001 (E_RNA) where: Base-Base interactions energy: -277.532 where: short stacking energy: -113.040 Base-Backbone interact. energy: -0.635 local terms energy: -132.853454 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -383.789169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.789169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789169 (E_RNA) where: Base-Base interactions energy: -246.901 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.004 local terms energy: -136.884298 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -293.621975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.621975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.621975 (E_RNA) where: Base-Base interactions energy: -163.313 where: short stacking energy: -91.611 Base-Backbone interact. energy: 1.457 local terms energy: -131.765498 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -303.383189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.383189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.383189 (E_RNA) where: Base-Base interactions energy: -177.833 where: short stacking energy: -100.101 Base-Backbone interact. energy: 0.548 local terms energy: -126.098506 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -237.113102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.113102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.113102 (E_RNA) where: Base-Base interactions energy: -124.223 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.532 local terms energy: -112.358436 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -16.357 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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -145.455298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.455298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.455298 (E_RNA) where: Base-Base interactions energy: -47.138 where: short stacking energy: -42.025 Base-Backbone interact. energy: -0.222 local terms energy: -98.095346 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -151.298694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.298694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.298694 (E_RNA) where: Base-Base interactions energy: -70.410 where: short stacking energy: -39.196 Base-Backbone interact. energy: -0.306 local terms energy: -80.582746 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -140.211263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.211263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.211263 (E_RNA) where: Base-Base interactions energy: -55.232 where: short stacking energy: -43.997 Base-Backbone interact. energy: -0.226 local terms energy: -84.752912 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -3.714 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: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -475.869296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.869296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869296 (E_RNA) where: Base-Base interactions energy: -317.359 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.003 local terms energy: -158.507341 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -44.416 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -403.028528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.028528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.028528 (E_RNA) where: Base-Base interactions energy: -266.172 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.887 local terms energy: -135.970065 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -399.922635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.922635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.922635 (E_RNA) where: Base-Base interactions energy: -255.731 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.126 local terms energy: -144.065451 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -380.956118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.956118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.956118 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.391 local terms energy: -128.280563 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -284.290816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.290816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.290816 (E_RNA) where: Base-Base interactions energy: -181.316 where: short stacking energy: -74.597 Base-Backbone interact. energy: -0.963 local terms energy: -102.011804 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -17.329 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: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -305.490797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.490797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.490797 (E_RNA) where: Base-Base interactions energy: -195.445 where: short stacking energy: -85.290 Base-Backbone interact. energy: -0.370 local terms energy: -109.676191 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -19.133 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -228.273408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.273408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.273408 (E_RNA) where: Base-Base interactions energy: -119.647 where: short stacking energy: -49.471 Base-Backbone interact. energy: -3.948 local terms energy: -104.678538 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -12.824 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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -154.322786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.322786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.322786 (E_RNA) where: Base-Base interactions energy: -52.585 where: short stacking energy: -38.189 Base-Backbone interact. energy: -0.365 local terms energy: -101.372965 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -125.703487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.703487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.703487 (E_RNA) where: Base-Base interactions energy: -37.776 where: short stacking energy: -35.867 Base-Backbone interact. energy: -0.619 local terms energy: -87.307882 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -126.593472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.593472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.593472 (E_RNA) where: Base-Base interactions energy: -42.979 where: short stacking energy: -24.261 Base-Backbone interact. energy: -1.681 local terms energy: -81.932966 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -19.940 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -481.064176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.064176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.064176 (E_RNA) where: Base-Base interactions energy: -317.455 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.446 local terms energy: -163.162836 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -434.837341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.837341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.837341 (E_RNA) where: Base-Base interactions energy: -296.495 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.221 local terms energy: -138.121407 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -31.894 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -417.106080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.106080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.106080 (E_RNA) where: Base-Base interactions energy: -266.931 where: short stacking energy: -115.233 Base-Backbone interact. energy: -1.430 local terms energy: -148.745018 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -39.468 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -401.228549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.228549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.228549 (E_RNA) where: Base-Base interactions energy: -270.425 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.757 local terms energy: -130.046616 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -337.304008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.304008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.304008 (E_RNA) where: Base-Base interactions energy: -213.405 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.034 local terms energy: -123.865392 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -310.411001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.411001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.411001 (E_RNA) where: Base-Base interactions energy: -176.115 where: short stacking energy: -87.313 Base-Backbone interact. energy: -1.031 local terms energy: -133.265200 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -22.664 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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -239.042643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.042643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.042643 (E_RNA) where: Base-Base interactions energy: -132.781 where: short stacking energy: -65.367 Base-Backbone interact. energy: -2.272 local terms energy: -103.989579 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -14.581 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: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -143.500691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.500691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.500691 (E_RNA) where: Base-Base interactions energy: -52.653 where: short stacking energy: -36.632 Base-Backbone interact. energy: 0.721 local terms energy: -91.568213 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -153.354529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.354529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.354529 (E_RNA) where: Base-Base interactions energy: -66.835 where: short stacking energy: -55.312 Base-Backbone interact. energy: -0.623 local terms energy: -85.897113 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -128.855037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.855037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.855037 (E_RNA) where: Base-Base interactions energy: -35.087 where: short stacking energy: -25.533 Base-Backbone interact. energy: -0.902 local terms energy: -92.865676 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: 5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -480.161005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.161005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.161005 (E_RNA) where: Base-Base interactions energy: -324.811 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.359 local terms energy: -154.990841 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -430.590579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.590579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.590579 (E_RNA) where: Base-Base interactions energy: -296.636 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.467 local terms energy: -133.488017 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -389.571599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.571599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.571599 (E_RNA) where: Base-Base interactions energy: -242.761 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.101 local terms energy: -146.709266 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -33.157 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -400.785890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.785890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.785890 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -116.579 Base-Backbone interact. energy: -0.397 local terms energy: -135.182091 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -334.374186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.374186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.374186 (E_RNA) where: Base-Base interactions energy: -200.049 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.181 local terms energy: -134.144342 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -33.304 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: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -255.236449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.236449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.236449 (E_RNA) where: Base-Base interactions energy: -129.697 where: short stacking energy: -79.559 Base-Backbone interact. energy: -0.142 local terms energy: -125.397561 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -15.232 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -279.074728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.074728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.074728 (E_RNA) where: Base-Base interactions energy: -173.385 where: short stacking energy: -91.578 Base-Backbone interact. energy: 1.443 local terms energy: -107.132794 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -26.080 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -138.703620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.703620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.703620 (E_RNA) where: Base-Base interactions energy: -56.901 where: short stacking energy: -39.207 Base-Backbone interact. energy: -0.424 local terms energy: -81.378445 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: 0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -142.029362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.029362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.029362 (E_RNA) where: Base-Base interactions energy: -61.407 where: short stacking energy: -44.095 Base-Backbone interact. energy: -0.288 local terms energy: -80.334385 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -122.547283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.547283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.547283 (E_RNA) where: Base-Base interactions energy: -39.143 where: short stacking energy: -28.594 Base-Backbone interact. energy: -0.321 local terms energy: -83.082902 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: 3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -485.121827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.121827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.121827 (E_RNA) where: Base-Base interactions energy: -325.566 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.085 local terms energy: -159.470662 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.217 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -434.849596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.849596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.849596 (E_RNA) where: Base-Base interactions energy: -286.295 where: short stacking energy: -115.353 Base-Backbone interact. energy: -0.251 local terms energy: -148.303010 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -394.838631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.838631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.838631 (E_RNA) where: Base-Base interactions energy: -271.323 where: short stacking energy: -104.788 Base-Backbone interact. energy: 1.031 local terms energy: -124.547581 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -361.649521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.649521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.649521 (E_RNA) where: Base-Base interactions energy: -231.732 where: short stacking energy: -107.520 Base-Backbone interact. energy: 3.063 local terms energy: -132.980285 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -344.713973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.713973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.713973 (E_RNA) where: Base-Base interactions energy: -217.647 where: short stacking energy: -89.979 Base-Backbone interact. energy: -0.169 local terms energy: -126.898156 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -245.786222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.786222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.786222 (E_RNA) where: Base-Base interactions energy: -145.543 where: short stacking energy: -62.058 Base-Backbone interact. energy: 1.223 local terms energy: -101.466183 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -278.387483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.387483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.387483 (E_RNA) where: Base-Base interactions energy: -161.647 where: short stacking energy: -79.947 Base-Backbone interact. energy: -0.100 local terms energy: -116.640281 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -17.873 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -133.907722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.907722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.907722 (E_RNA) where: Base-Base interactions energy: -41.363 where: short stacking energy: -34.825 Base-Backbone interact. energy: -0.933 local terms energy: -91.611816 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: 0.237 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -129.106485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.106485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.106485 (E_RNA) where: Base-Base interactions energy: -48.271 where: short stacking energy: -43.267 Base-Backbone interact. energy: 2.779 local terms energy: -83.614004 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -2.418 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -138.096735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.096735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.096735 (E_RNA) where: Base-Base interactions energy: -59.143 where: short stacking energy: -29.500 Base-Backbone interact. energy: -0.633 local terms energy: -78.321203 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -12.550 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -477.007180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.007180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.007180 (E_RNA) where: Base-Base interactions energy: -317.588 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.180 local terms energy: -159.239175 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -445.219052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.219052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.219052 (E_RNA) where: Base-Base interactions energy: -303.137 where: short stacking energy: -125.315 Base-Backbone interact. energy: 0.074 local terms energy: -142.155860 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -427.452715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.452715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.452715 (E_RNA) where: Base-Base interactions energy: -283.458 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.153 local terms energy: -143.841458 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.989 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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -365.496533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.496533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.496533 (E_RNA) where: Base-Base interactions energy: -225.011 where: short stacking energy: -93.883 Base-Backbone interact. energy: 0.521 local terms energy: -141.005991 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -354.044762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.044762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.044762 (E_RNA) where: Base-Base interactions energy: -232.634 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.806 local terms energy: -120.604918 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -242.704190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.704190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.704190 (E_RNA) where: Base-Base interactions energy: -128.061 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.382 local terms energy: -114.261037 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -224.251580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.251580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.251580 (E_RNA) where: Base-Base interactions energy: -119.824 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.174 local terms energy: -104.253333 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -10.687 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -136.683066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.683066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.683066 (E_RNA) where: Base-Base interactions energy: -40.241 where: short stacking energy: -40.187 Base-Backbone interact. energy: 2.255 local terms energy: -98.696760 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -155.705805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.705805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.705805 (E_RNA) where: Base-Base interactions energy: -59.193 where: short stacking energy: -45.593 Base-Backbone interact. energy: 0.019 local terms energy: -96.532404 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -5.017 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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -124.187681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.187681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.187681 (E_RNA) where: Base-Base interactions energy: -42.290 where: short stacking energy: -40.171 Base-Backbone interact. energy: -0.544 local terms energy: -81.354275 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -6.204 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: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -479.949010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.949010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.949010 (E_RNA) where: Base-Base interactions energy: -326.279 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.010 local terms energy: -153.660147 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -448.300443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.300443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.300443 (E_RNA) where: Base-Base interactions energy: -318.141 where: short stacking energy: -110.888 Base-Backbone interact. energy: 0.732 local terms energy: -130.891792 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -34.253 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -391.489342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.489342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.489342 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -114.102 Base-Backbone interact. energy: -0.463 local terms energy: -142.558756 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -37.140 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -369.149802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.149802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.149802 (E_RNA) where: Base-Base interactions energy: -239.532 where: short stacking energy: -108.064 Base-Backbone interact. energy: 0.076 local terms energy: -129.693235 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -362.618854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.618854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.618854 (E_RNA) where: Base-Base interactions energy: -241.130 where: short stacking energy: -88.392 Base-Backbone interact. energy: -1.574 local terms energy: -119.915382 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -228.712546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.712546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.712546 (E_RNA) where: Base-Base interactions energy: -117.692 where: short stacking energy: -67.014 Base-Backbone interact. energy: -0.007 local terms energy: -111.013454 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -13.353 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -238.733823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.733823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.733823 (E_RNA) where: Base-Base interactions energy: -148.604 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.270 local terms energy: -89.859480 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -144.953402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.953402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.953402 (E_RNA) where: Base-Base interactions energy: -53.602 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.169 local terms energy: -91.182593 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -149.117848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.117848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.117848 (E_RNA) where: Base-Base interactions energy: -70.457 where: short stacking energy: -49.978 Base-Backbone interact. energy: 1.428 local terms energy: -80.089636 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -124.014838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.014838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.014838 (E_RNA) where: Base-Base interactions energy: -49.743 where: short stacking energy: -34.356 Base-Backbone interact. energy: -0.287 local terms energy: -73.984412 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: 2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -488.549623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.549623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.549623 (E_RNA) where: Base-Base interactions energy: -326.160 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.001 local terms energy: -162.388819 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -46.320 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -444.567525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.567525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.567525 (E_RNA) where: Base-Base interactions energy: -293.993 where: short stacking energy: -113.854 Base-Backbone interact. energy: 1.610 local terms energy: -152.185007 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -381.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.902651 (E_RNA) where: Base-Base interactions energy: -253.505 where: short stacking energy: -106.756 Base-Backbone interact. energy: -0.524 local terms energy: -127.874179 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -365.925030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.925030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.925030 (E_RNA) where: Base-Base interactions energy: -240.170 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.505 local terms energy: -125.249280 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -33.548 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -358.891482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.891482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.891482 (E_RNA) where: Base-Base interactions energy: -234.238 where: short stacking energy: -90.830 Base-Backbone interact. energy: -0.359 local terms energy: -124.294691 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -26.315 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -237.458029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.458029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.458029 (E_RNA) where: Base-Base interactions energy: -126.678 where: short stacking energy: -67.379 Base-Backbone interact. energy: -0.805 local terms energy: -109.974920 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -19.007 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: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -211.227373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.227373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.227373 (E_RNA) where: Base-Base interactions energy: -113.251 where: short stacking energy: -58.708 Base-Backbone interact. energy: -1.657 local terms energy: -96.319401 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -18.317 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -158.610354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.610354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.610354 (E_RNA) where: Base-Base interactions energy: -72.332 where: short stacking energy: -49.059 Base-Backbone interact. energy: -0.259 local terms energy: -86.018971 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -4.722 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: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -134.444368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.444368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.444368 (E_RNA) where: Base-Base interactions energy: -41.457 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.174 local terms energy: -92.813259 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -129.966957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.966957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.966957 (E_RNA) where: Base-Base interactions energy: -48.330 where: short stacking energy: -32.775 Base-Backbone interact. energy: -1.719 local terms energy: -79.918361 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -470.022797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.022797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.022797 (E_RNA) where: Base-Base interactions energy: -316.098 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.004 local terms energy: -153.920197 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -442.285883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.285883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.285883 (E_RNA) where: Base-Base interactions energy: -295.753 where: short stacking energy: -113.020 Base-Backbone interact. energy: 0.988 local terms energy: -147.520642 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -405.245940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.245940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.245940 (E_RNA) where: Base-Base interactions energy: -272.257 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.140 local terms energy: -132.849899 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -338.527336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.527336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.527336 (E_RNA) where: Base-Base interactions energy: -213.001 where: short stacking energy: -100.901 Base-Backbone interact. energy: -1.008 local terms energy: -124.518439 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -343.797794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.797794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.797794 (E_RNA) where: Base-Base interactions energy: -224.011 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.914 local terms energy: -118.873401 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -29.038 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -241.959862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.959862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.959862 (E_RNA) where: Base-Base interactions energy: -138.901 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.006 local terms energy: -103.052964 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -15.386 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: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -245.244303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.244303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.244303 (E_RNA) where: Base-Base interactions energy: -131.842 where: short stacking energy: -65.903 Base-Backbone interact. energy: 1.585 local terms energy: -114.987806 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -160.428910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.428910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.428910 (E_RNA) where: Base-Base interactions energy: -58.027 where: short stacking energy: -58.027 Base-Backbone interact. energy: -0.807 local terms energy: -101.595173 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -159.495787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.495787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.495787 (E_RNA) where: Base-Base interactions energy: -73.925 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.498 local terms energy: -85.072964 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -128.379750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.379750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.379750 (E_RNA) where: Base-Base interactions energy: -45.211 where: short stacking energy: -27.493 Base-Backbone interact. energy: -0.593 local terms energy: -82.576060 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.664 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -483.858882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.858882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.858882 (E_RNA) where: Base-Base interactions energy: -332.715 where: short stacking energy: -140.274 Base-Backbone interact. energy: -1.123 local terms energy: -150.020824 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -447.779076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.779076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.779076 (E_RNA) where: Base-Base interactions energy: -302.333 where: short stacking energy: -117.831 Base-Backbone interact. energy: 0.067 local terms energy: -145.512973 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -410.861883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.861883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.861883 (E_RNA) where: Base-Base interactions energy: -271.190 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.011 local terms energy: -139.661536 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -370.079542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.079542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.079542 (E_RNA) where: Base-Base interactions energy: -229.912 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.323 local terms energy: -139.843985 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -323.396075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.396075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.396075 (E_RNA) where: Base-Base interactions energy: -204.887 where: short stacking energy: -90.900 Base-Backbone interact. energy: -0.744 local terms energy: -117.765185 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -311.584758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.584758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.584758 (E_RNA) where: Base-Base interactions energy: -204.336 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.268 local terms energy: -106.980945 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -215.515870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.515870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.515870 (E_RNA) where: Base-Base interactions energy: -111.009 where: short stacking energy: -61.914 Base-Backbone interact. energy: -1.373 local terms energy: -103.134148 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -220.790944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.790944 (E_RNA) where: Base-Base interactions energy: -131.009 where: short stacking energy: -53.952 Base-Backbone interact. energy: 3.389 local terms energy: -93.170972 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -130.029246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029246 (E_RNA) where: Base-Base interactions energy: -51.636 where: short stacking energy: -47.852 Base-Backbone interact. energy: -0.254 local terms energy: -78.139585 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -11.332 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -118.065618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.065618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.065618 (E_RNA) where: Base-Base interactions energy: -38.642 where: short stacking energy: -22.756 Base-Backbone interact. energy: -1.707 local terms energy: -77.717190 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: 10.150 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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -481.903737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.903737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903737 (E_RNA) where: Base-Base interactions energy: -324.373 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.109 local terms energy: -157.421578 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -442.013924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.013924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.013924 (E_RNA) where: Base-Base interactions energy: -308.081 where: short stacking energy: -127.342 Base-Backbone interact. energy: -1.005 local terms energy: -132.928508 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -37.058 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -403.268587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.268587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.268587 (E_RNA) where: Base-Base interactions energy: -277.278 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.153 local terms energy: -125.836964 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -28.020 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -366.719723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.719723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.719723 (E_RNA) where: Base-Base interactions energy: -236.228 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.612 local terms energy: -129.879475 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -337.097275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.097275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.097275 (E_RNA) where: Base-Base interactions energy: -222.478 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.173 local terms energy: -114.446647 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -300.514262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.514262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.514262 (E_RNA) where: Base-Base interactions energy: -182.654 where: short stacking energy: -90.601 Base-Backbone interact. energy: -0.251 local terms energy: -117.608985 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -246.341472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.341472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.341472 (E_RNA) where: Base-Base interactions energy: -134.533 where: short stacking energy: -65.240 Base-Backbone interact. energy: -0.790 local terms energy: -111.019202 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -204.066632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.066632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.066632 (E_RNA) where: Base-Base interactions energy: -111.254 where: short stacking energy: -60.233 Base-Backbone interact. energy: -1.647 local terms energy: -91.165711 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -136.409393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.409393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.409393 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.741 local terms energy: -85.304962 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -2.741 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -127.743176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.743176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.743176 (E_RNA) where: Base-Base interactions energy: -43.813 where: short stacking energy: -42.064 Base-Backbone interact. energy: -0.375 local terms energy: -83.555593 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -483.490091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.490091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.490091 (E_RNA) where: Base-Base interactions energy: -336.449 where: short stacking energy: -145.253 Base-Backbone interact. energy: 1.038 local terms energy: -148.078779 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -446.002678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.002678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.002678 (E_RNA) where: Base-Base interactions energy: -302.457 where: short stacking energy: -112.039 Base-Backbone interact. energy: -0.154 local terms energy: -143.392549 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -414.809880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.809880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.809880 (E_RNA) where: Base-Base interactions energy: -275.344 where: short stacking energy: -117.271 Base-Backbone interact. energy: 0.248 local terms energy: -139.713253 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -31.575 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -370.016067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.016067 (E_RNA) where: Base-Base interactions energy: -237.023 where: short stacking energy: -114.895 Base-Backbone interact. energy: -0.041 local terms energy: -132.952523 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -30.923 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -353.164998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.164998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.164998 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.470 local terms energy: -119.667752 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -296.114569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.114569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.114569 (E_RNA) where: Base-Base interactions energy: -176.344 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.354 local terms energy: -119.415954 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -246.761335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.761335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.761335 (E_RNA) where: Base-Base interactions energy: -149.066 where: short stacking energy: -68.039 Base-Backbone interact. energy: 2.687 local terms energy: -100.382734 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -14.699 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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -230.754472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.754472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.754472 (E_RNA) where: Base-Base interactions energy: -132.590 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.791 local terms energy: -97.373783 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -131.957270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.957270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.957270 (E_RNA) where: Base-Base interactions energy: -58.698 where: short stacking energy: -46.584 Base-Backbone interact. energy: 0.205 local terms energy: -73.464338 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -130.913334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.913334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.913334 (E_RNA) where: Base-Base interactions energy: -51.620 where: short stacking energy: -38.667 Base-Backbone interact. energy: 0.974 local terms energy: -80.267153 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: 1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -481.695497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.695497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.695497 (E_RNA) where: Base-Base interactions energy: -326.375 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.049 local terms energy: -155.270969 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -444.714549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.714549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.714549 (E_RNA) where: Base-Base interactions energy: -300.631 where: short stacking energy: -115.972 Base-Backbone interact. energy: -2.129 local terms energy: -141.955239 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -41.411 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -374.655478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.655478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655478 (E_RNA) where: Base-Base interactions energy: -243.212 where: short stacking energy: -101.144 Base-Backbone interact. energy: -0.853 local terms energy: -130.590121 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -396.624010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.624010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.624010 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.368 local terms energy: -133.119149 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -354.502292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.502292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.502292 (E_RNA) where: Base-Base interactions energy: -222.413 where: short stacking energy: -95.180 Base-Backbone interact. energy: -1.226 local terms energy: -130.863547 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -34.211 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: 36 Temperature: 1.150000 Total energy: -308.048883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.048883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.048883 (E_RNA) where: Base-Base interactions energy: -189.142 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.211 local terms energy: -118.695715 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -248.193712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.193712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.193712 (E_RNA) where: Base-Base interactions energy: -140.047 where: short stacking energy: -67.200 Base-Backbone interact. energy: -1.192 local terms energy: -106.955032 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -18.972 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: 36 Temperature: 1.250000 Total energy: -202.530116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.530116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.530116 (E_RNA) where: Base-Base interactions energy: -98.931 where: short stacking energy: -65.027 Base-Backbone interact. energy: 2.219 local terms energy: -105.817848 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -171.120929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.120929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.120929 (E_RNA) where: Base-Base interactions energy: -90.804 where: short stacking energy: -47.789 Base-Backbone interact. energy: 0.491 local terms energy: -80.807625 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.822 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: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -149.122500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.122500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.122500 (E_RNA) where: Base-Base interactions energy: -68.002 where: short stacking energy: -38.739 Base-Backbone interact. energy: -0.439 local terms energy: -80.681039 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: 1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -481.055934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.055934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.055934 (E_RNA) where: Base-Base interactions energy: -332.669 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.021 local terms energy: -148.365518 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -443.607543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.607543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.607543 (E_RNA) where: Base-Base interactions energy: -297.655 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.259 local terms energy: -145.693646 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -389.766066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.766066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.766066 (E_RNA) where: Base-Base interactions energy: -254.923 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.456 local terms energy: -134.386914 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -399.034448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.034448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.034448 (E_RNA) where: Base-Base interactions energy: -271.125 where: short stacking energy: -127.352 Base-Backbone interact. energy: -0.112 local terms energy: -127.797407 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -344.578746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.578746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.578746 (E_RNA) where: Base-Base interactions energy: -226.999 where: short stacking energy: -92.143 Base-Backbone interact. energy: -0.086 local terms energy: -117.493492 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -337.165777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.165777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.165777 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.208 local terms energy: -126.697315 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -247.991044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.991044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.991044 (E_RNA) where: Base-Base interactions energy: -131.533 where: short stacking energy: -59.783 Base-Backbone interact. energy: 0.584 local terms energy: -117.042295 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -12.654 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -133.931819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.931819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.931819 (E_RNA) where: Base-Base interactions energy: -50.402 where: short stacking energy: -43.410 Base-Backbone interact. energy: -0.493 local terms energy: -83.037105 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -192.039690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.039690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.039690 (E_RNA) where: Base-Base interactions energy: -89.838 where: short stacking energy: -55.827 Base-Backbone interact. energy: -0.355 local terms energy: -101.847403 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -12.507 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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -123.854345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.854345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.854345 (E_RNA) where: Base-Base interactions energy: -39.407 where: short stacking energy: -25.592 Base-Backbone interact. energy: -1.186 local terms energy: -83.261569 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: 0.992 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: 38 Temperature: 0.900000 Total energy: -479.987577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.987577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.987577 (E_RNA) where: Base-Base interactions energy: -320.075 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.593 local terms energy: -159.319882 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -436.027405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.027405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.027405 (E_RNA) where: Base-Base interactions energy: -300.310 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.711 local terms energy: -135.006505 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -28.852 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -407.535812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.535812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.535812 (E_RNA) where: Base-Base interactions energy: -266.674 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.287 local terms energy: -140.574275 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -381.766026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.766026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.766026 (E_RNA) where: Base-Base interactions energy: -243.510 where: short stacking energy: -115.155 Base-Backbone interact. energy: 0.186 local terms energy: -138.441789 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -35.017 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -345.923665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.923665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.923665 (E_RNA) where: Base-Base interactions energy: -227.193 where: short stacking energy: -97.678 Base-Backbone interact. energy: 1.447 local terms energy: -120.177913 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -25.504 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -311.820319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.820319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.820319 (E_RNA) where: Base-Base interactions energy: -193.277 where: short stacking energy: -90.259 Base-Backbone interact. energy: -0.269 local terms energy: -118.274055 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -244.779983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.779983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.779983 (E_RNA) where: Base-Base interactions energy: -143.901 where: short stacking energy: -74.817 Base-Backbone interact. energy: -0.498 local terms energy: -100.381108 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -141.070310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.070310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.070310 (E_RNA) where: Base-Base interactions energy: -54.130 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.139 local terms energy: -86.801904 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: 1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -167.048579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.048579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.048579 (E_RNA) where: Base-Base interactions energy: -78.140 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.292 local terms energy: -88.617196 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -141.531764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.531764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.531764 (E_RNA) where: Base-Base interactions energy: -58.317 where: short stacking energy: -35.322 Base-Backbone interact. energy: -1.201 local terms energy: -82.013591 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -14.510 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: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -487.426900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.426900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.426900 (E_RNA) where: Base-Base interactions energy: -325.747 where: short stacking energy: -132.960 Base-Backbone interact. energy: 0.094 local terms energy: -161.773741 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -435.964290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.964290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.964290 (E_RNA) where: Base-Base interactions energy: -291.982 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.373 local terms energy: -143.609005 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -33.634 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: 39 Temperature: 1.000000 Total energy: -402.666725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.666725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.666725 (E_RNA) where: Base-Base interactions energy: -273.959 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.044 local terms energy: -128.663926 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -351.650560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.650560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.650560 (E_RNA) where: Base-Base interactions energy: -232.043 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.005 local terms energy: -119.602546 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -32.218 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -383.354605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.354605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.354605 (E_RNA) where: Base-Base interactions energy: -254.368 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.420 local terms energy: -128.566797 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -331.486713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.486713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.486713 (E_RNA) where: Base-Base interactions energy: -218.445 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.802 local terms energy: -112.239278 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -252.151062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.151062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.151062 (E_RNA) where: Base-Base interactions energy: -153.743 where: short stacking energy: -72.947 Base-Backbone interact. energy: -2.860 local terms energy: -95.547553 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -168.743553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.743553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.743553 (E_RNA) where: Base-Base interactions energy: -75.545 where: short stacking energy: -39.456 Base-Backbone interact. energy: -0.832 local terms energy: -92.366476 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -140.386993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.386993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.386993 (E_RNA) where: Base-Base interactions energy: -48.453 where: short stacking energy: -42.761 Base-Backbone interact. energy: -0.793 local terms energy: -91.141006 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.119 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -126.735024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.735024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.735024 (E_RNA) where: Base-Base interactions energy: -47.430 where: short stacking energy: -43.699 Base-Backbone interact. energy: -0.773 local terms energy: -78.532735 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: 1.370 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -481.705199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.705199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.705199 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.179 local terms energy: -162.326113 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -423.782290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.782290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.782290 (E_RNA) where: Base-Base interactions energy: -287.321 where: short stacking energy: -119.021 Base-Backbone interact. energy: 0.148 local terms energy: -136.608598 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -422.137488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.137488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.137488 (E_RNA) where: Base-Base interactions energy: -284.663 where: short stacking energy: -119.351 Base-Backbone interact. energy: -0.325 local terms energy: -137.148740 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -325.853384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.853384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.853384 (E_RNA) where: Base-Base interactions energy: -205.966 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.434 local terms energy: -119.453698 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -22.229 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: 40 Temperature: 1.100000 Total energy: -385.260546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.260546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.260546 (E_RNA) where: Base-Base interactions energy: -254.358 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.884 local terms energy: -130.018563 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -350.875018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.875018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.875018 (E_RNA) where: Base-Base interactions energy: -228.903 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.244 local terms energy: -121.727537 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -257.198019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.198019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.198019 (E_RNA) where: Base-Base interactions energy: -153.100 where: short stacking energy: -79.121 Base-Backbone interact. energy: 0.924 local terms energy: -105.021902 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -17.998 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -149.510215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.510215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.510215 (E_RNA) where: Base-Base interactions energy: -60.765 where: short stacking energy: -40.378 Base-Backbone interact. energy: 2.707 local terms energy: -91.452121 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -6.114 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -144.691380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.691380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.691380 (E_RNA) where: Base-Base interactions energy: -55.659 where: short stacking energy: -35.264 Base-Backbone interact. energy: -1.292 local terms energy: -87.739900 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -15.272 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -141.426524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.426524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.426524 (E_RNA) where: Base-Base interactions energy: -58.182 where: short stacking energy: -45.682 Base-Backbone interact. energy: -0.210 local terms energy: -83.035085 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -480.636163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.636163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.636163 (E_RNA) where: Base-Base interactions energy: -321.018 where: short stacking energy: -151.126 Base-Backbone interact. energy: -1.458 local terms energy: -158.159635 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -44.663 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -423.536674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.536674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.536674 (E_RNA) where: Base-Base interactions energy: -289.022 where: short stacking energy: -130.187 Base-Backbone interact. energy: -0.286 local terms energy: -134.228988 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -407.140333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.140333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.140333 (E_RNA) where: Base-Base interactions energy: -269.279 where: short stacking energy: -106.455 Base-Backbone interact. energy: -1.319 local terms energy: -136.542042 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -382.790807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.790807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.790807 (E_RNA) where: Base-Base interactions energy: -255.268 where: short stacking energy: -106.690 Base-Backbone interact. energy: 1.832 local terms energy: -129.354745 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -340.991247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.991247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.991247 (E_RNA) where: Base-Base interactions energy: -224.419 where: short stacking energy: -94.230 Base-Backbone interact. energy: -0.439 local terms energy: -116.133318 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -318.688495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.688495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.688495 (E_RNA) where: Base-Base interactions energy: -200.930 where: short stacking energy: -96.404 Base-Backbone interact. energy: 1.076 local terms energy: -118.834474 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -26.328 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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -279.471915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.471915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.471915 (E_RNA) where: Base-Base interactions energy: -177.105 where: short stacking energy: -70.344 Base-Backbone interact. energy: -1.193 local terms energy: -101.173647 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -17.232 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -134.971856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.971856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.971856 (E_RNA) where: Base-Base interactions energy: -65.798 where: short stacking energy: -39.709 Base-Backbone interact. energy: 2.699 local terms energy: -71.872783 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: 4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -132.145817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.145817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.145817 (E_RNA) where: Base-Base interactions energy: -46.279 where: short stacking energy: -34.253 Base-Backbone interact. energy: -0.446 local terms energy: -85.420622 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -125.918695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.918695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.918695 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.122 local terms energy: -84.712226 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -9.364 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -483.592774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.592774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.592774 (E_RNA) where: Base-Base interactions energy: -322.114 where: short stacking energy: -140.570 Base-Backbone interact. energy: -0.672 local terms energy: -160.806910 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -46.265 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -411.365408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.365408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.365408 (E_RNA) where: Base-Base interactions energy: -278.026 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.086 local terms energy: -133.252610 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -31.650 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -408.361630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.361630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.361630 (E_RNA) where: Base-Base interactions energy: -272.738 where: short stacking energy: -106.389 Base-Backbone interact. energy: -0.595 local terms energy: -135.028615 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -401.433893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.433893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.433893 (E_RNA) where: Base-Base interactions energy: -258.875 where: short stacking energy: -115.274 Base-Backbone interact. energy: -1.259 local terms energy: -141.299823 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -35.843 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -349.350425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.350425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.350425 (E_RNA) where: Base-Base interactions energy: -230.308 where: short stacking energy: -90.795 Base-Backbone interact. energy: -1.800 local terms energy: -117.241727 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -28.618 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -291.076346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.076346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.076346 (E_RNA) where: Base-Base interactions energy: -185.353 where: short stacking energy: -87.497 Base-Backbone interact. energy: 0.789 local terms energy: -106.512621 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -18.991 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: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -269.892136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.892136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.892136 (E_RNA) where: Base-Base interactions energy: -156.818 where: short stacking energy: -74.922 Base-Backbone interact. energy: -0.509 local terms energy: -112.564842 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -136.353077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.353077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.353077 (E_RNA) where: Base-Base interactions energy: -44.879 where: short stacking energy: -41.077 Base-Backbone interact. energy: -0.540 local terms energy: -90.934655 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: 3.554 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -136.319141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.319141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.319141 (E_RNA) where: Base-Base interactions energy: -61.785 where: short stacking energy: -34.039 Base-Backbone interact. energy: 0.435 local terms energy: -74.969547 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: 6.168 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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -129.688074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.688074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.688074 (E_RNA) where: Base-Base interactions energy: -56.842 where: short stacking energy: -35.695 Base-Backbone interact. energy: -0.580 local terms energy: -72.266117 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: 7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -481.040222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.040222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.040222 (E_RNA) where: Base-Base interactions energy: -330.487 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.970 local terms energy: -149.583454 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -427.174038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.174038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.174038 (E_RNA) where: Base-Base interactions energy: -291.108 where: short stacking energy: -104.023 Base-Backbone interact. energy: -0.495 local terms energy: -135.571308 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -32.769 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -400.109918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.109918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.109918 (E_RNA) where: Base-Base interactions energy: -260.219 where: short stacking energy: -110.785 Base-Backbone interact. energy: -0.956 local terms energy: -138.935228 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -370.673564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.673564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.673564 (E_RNA) where: Base-Base interactions energy: -235.384 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.726 local terms energy: -134.563469 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -346.361382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.361382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.361382 (E_RNA) where: Base-Base interactions energy: -210.021 where: short stacking energy: -93.077 Base-Backbone interact. energy: 0.645 local terms energy: -136.984988 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -298.638524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.638524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.638524 (E_RNA) where: Base-Base interactions energy: -187.932 where: short stacking energy: -89.957 Base-Backbone interact. energy: 0.799 local terms energy: -111.505167 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -26.168 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: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -274.788032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.788032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.788032 (E_RNA) where: Base-Base interactions energy: -157.623 where: short stacking energy: -64.015 Base-Backbone interact. energy: 0.871 local terms energy: -118.035261 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -19.680 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -144.783817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.783817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.783817 (E_RNA) where: Base-Base interactions energy: -41.482 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.309 local terms energy: -102.991947 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -131.850644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.850644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.850644 (E_RNA) where: Base-Base interactions energy: -51.239 where: short stacking energy: -38.095 Base-Backbone interact. energy: 0.531 local terms energy: -81.141785 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: 4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -136.011162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.011162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.011162 (E_RNA) where: Base-Base interactions energy: -55.426 where: short stacking energy: -40.787 Base-Backbone interact. energy: -0.815 local terms energy: -79.770117 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -484.979491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.979491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.979491 (E_RNA) where: Base-Base interactions energy: -333.656 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.090 local terms energy: -151.232821 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -429.311022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.311022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.311022 (E_RNA) where: Base-Base interactions energy: -291.163 where: short stacking energy: -121.671 Base-Backbone interact. energy: 0.377 local terms energy: -138.525265 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -33.123 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -376.356180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.356180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.356180 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -113.699 Base-Backbone interact. energy: -1.508 local terms energy: -132.424071 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -409.039676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.039676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.039676 (E_RNA) where: Base-Base interactions energy: -272.385 where: short stacking energy: -109.713 Base-Backbone interact. energy: -0.566 local terms energy: -136.088612 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -30.374 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -338.820308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.820308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.820308 (E_RNA) where: Base-Base interactions energy: -205.695 where: short stacking energy: -89.370 Base-Backbone interact. energy: 0.034 local terms energy: -133.158969 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -310.361152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.361152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.361152 (E_RNA) where: Base-Base interactions energy: -186.641 where: short stacking energy: -83.633 Base-Backbone interact. energy: -0.636 local terms energy: -123.083311 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -297.623512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.623512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.623512 (E_RNA) where: Base-Base interactions energy: -198.984 where: short stacking energy: -89.680 Base-Backbone interact. energy: 2.708 local terms energy: -101.347330 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -147.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.911278 (E_RNA) where: Base-Base interactions energy: -45.399 where: short stacking energy: -42.993 Base-Backbone interact. energy: -0.122 local terms energy: -102.390591 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -132.208084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.208084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.208084 (E_RNA) where: Base-Base interactions energy: -56.896 where: short stacking energy: -56.896 Base-Backbone interact. energy: 4.788 local terms energy: -80.100039 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -138.912479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.912479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.912479 (E_RNA) where: Base-Base interactions energy: -69.177 where: short stacking energy: -43.192 Base-Backbone interact. energy: -0.433 local terms energy: -69.302403 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -2.634 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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -490.385347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.385347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.385347 (E_RNA) where: Base-Base interactions energy: -334.649 where: short stacking energy: -148.893 Base-Backbone interact. energy: 0.299 local terms energy: -156.035983 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -442.534122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.534122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.534122 (E_RNA) where: Base-Base interactions energy: -299.684 where: short stacking energy: -115.923 Base-Backbone interact. energy: -1.143 local terms energy: -141.706576 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -377.790370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.790370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.790370 (E_RNA) where: Base-Base interactions energy: -238.623 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.103 local terms energy: -139.063828 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -34.236 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -415.294560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.294560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.294560 (E_RNA) where: Base-Base interactions energy: -278.697 where: short stacking energy: -109.266 Base-Backbone interact. energy: -0.366 local terms energy: -136.231647 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -366.463380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.463380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.463380 (E_RNA) where: Base-Base interactions energy: -233.373 where: short stacking energy: -112.522 Base-Backbone interact. energy: 1.138 local terms energy: -134.228333 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -327.636218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.636218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.636218 (E_RNA) where: Base-Base interactions energy: -200.634 where: short stacking energy: -79.712 Base-Backbone interact. energy: 3.599 local terms energy: -130.601403 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -24.627 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -283.367988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.367988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367988 (E_RNA) where: Base-Base interactions energy: -169.279 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.295 local terms energy: -113.794454 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -15.471 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -143.430581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.430581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.430581 (E_RNA) where: Base-Base interactions energy: -65.667 where: short stacking energy: -59.168 Base-Backbone interact. energy: 0.945 local terms energy: -78.708511 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -139.949050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.949050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.949050 (E_RNA) where: Base-Base interactions energy: -48.902 where: short stacking energy: -35.887 Base-Backbone interact. energy: -0.422 local terms energy: -90.624384 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -130.412233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.412233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.412233 (E_RNA) where: Base-Base interactions energy: -46.204 where: short stacking energy: -45.151 Base-Backbone interact. energy: 0.052 local terms energy: -84.261140 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -479.811999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.811999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.811999 (E_RNA) where: Base-Base interactions energy: -320.929 where: short stacking energy: -135.025 Base-Backbone interact. energy: -0.908 local terms energy: -157.975244 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -440.330886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.330886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.330886 (E_RNA) where: Base-Base interactions energy: -303.185 where: short stacking energy: -123.300 Base-Backbone interact. energy: 1.468 local terms energy: -138.613801 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -399.586660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.586660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.586660 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.588 local terms energy: -134.992566 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -354.809413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.809413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.809413 (E_RNA) where: Base-Base interactions energy: -230.116 where: short stacking energy: -99.861 Base-Backbone interact. energy: -0.706 local terms energy: -123.987780 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -31.031 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -333.714241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.714241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.714241 (E_RNA) where: Base-Base interactions energy: -210.879 where: short stacking energy: -89.536 Base-Backbone interact. energy: -1.505 local terms energy: -121.330863 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -291.505534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.505534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.505534 (E_RNA) where: Base-Base interactions energy: -177.111 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.329 local terms energy: -114.065081 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -26.085 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -236.601012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.601012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.601012 (E_RNA) where: Base-Base interactions energy: -118.611 where: short stacking energy: -54.540 Base-Backbone interact. energy: -1.287 local terms energy: -116.702977 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -14.232 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -136.151027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.151027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.151027 (E_RNA) where: Base-Base interactions energy: -52.528 where: short stacking energy: -49.051 Base-Backbone interact. energy: 1.507 local terms energy: -85.129538 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -135.407291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.407291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.407291 (E_RNA) where: Base-Base interactions energy: -55.066 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.068 local terms energy: -80.272946 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -2.819 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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -128.689758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.689758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.689758 (E_RNA) where: Base-Base interactions energy: -39.028 where: short stacking energy: -36.635 Base-Backbone interact. energy: -0.453 local terms energy: -89.208389 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -482.972117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.972117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.972117 (E_RNA) where: Base-Base interactions energy: -330.570 where: short stacking energy: -140.523 Base-Backbone interact. energy: -0.072 local terms energy: -152.330390 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -44.151 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: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -437.473485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.473485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.473485 (E_RNA) where: Base-Base interactions energy: -294.871 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.484 local terms energy: -142.118663 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -392.045326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.045326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.045326 (E_RNA) where: Base-Base interactions energy: -242.546 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.014 local terms energy: -149.485107 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -326.057804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.057804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.057804 (E_RNA) where: Base-Base interactions energy: -201.714 where: short stacking energy: -81.898 Base-Backbone interact. energy: -0.356 local terms energy: -123.988149 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -24.241 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -339.005569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.005569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.005569 (E_RNA) where: Base-Base interactions energy: -217.229 where: short stacking energy: -93.754 Base-Backbone interact. energy: 0.134 local terms energy: -121.911174 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -22.257 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: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -341.406719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.406719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.406719 (E_RNA) where: Base-Base interactions energy: -217.658 where: short stacking energy: -88.160 Base-Backbone interact. energy: 0.377 local terms energy: -124.125426 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -30.519 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -236.827683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.827683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.827683 (E_RNA) where: Base-Base interactions energy: -130.701 where: short stacking energy: -67.819 Base-Backbone interact. energy: -1.209 local terms energy: -104.917599 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -168.422910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.422910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.422910 (E_RNA) where: Base-Base interactions energy: -80.954 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.325 local terms energy: -87.144175 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -5.578 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -149.789149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.789149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.789149 (E_RNA) where: Base-Base interactions energy: -65.453 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.959 local terms energy: -83.377363 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -124.303261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.303261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.303261 (E_RNA) where: Base-Base interactions energy: -30.435 where: short stacking energy: -24.718 Base-Backbone interact. energy: 0.206 local terms energy: -94.073368 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: 4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -488.525769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.525769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.525769 (E_RNA) where: Base-Base interactions energy: -333.136 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.136 local terms energy: -155.253098 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -44.234 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -434.757704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.757704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.757704 (E_RNA) where: Base-Base interactions energy: -297.905 where: short stacking energy: -119.181 Base-Backbone interact. energy: 0.845 local terms energy: -137.697914 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -385.467629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.467629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.467629 (E_RNA) where: Base-Base interactions energy: -249.217 where: short stacking energy: -114.354 Base-Backbone interact. energy: -1.617 local terms energy: -134.633821 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -34.161 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -356.909700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.909700 (E_RNA) where: Base-Base interactions energy: -223.433 where: short stacking energy: -114.470 Base-Backbone interact. energy: -2.048 local terms energy: -131.428950 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -37.882 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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -331.719877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.719877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.719877 (E_RNA) where: Base-Base interactions energy: -221.293 where: short stacking energy: -98.808 Base-Backbone interact. energy: 1.144 local terms energy: -111.570749 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -24.405 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -335.181780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.181780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.181780 (E_RNA) where: Base-Base interactions energy: -213.721 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.077 local terms energy: -121.384023 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -34.872 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -250.341380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.341380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.341380 (E_RNA) where: Base-Base interactions energy: -146.606 where: short stacking energy: -69.772 Base-Backbone interact. energy: -1.022 local terms energy: -102.713576 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -13.124 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -140.082650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.082650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.082650 (E_RNA) where: Base-Base interactions energy: -40.776 where: short stacking energy: -40.741 Base-Backbone interact. energy: -0.335 local terms energy: -98.972218 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -135.239117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.239117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.239117 (E_RNA) where: Base-Base interactions energy: -51.629 where: short stacking energy: -35.300 Base-Backbone interact. energy: -0.010 local terms energy: -83.599909 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -132.194126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.194126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.194126 (E_RNA) where: Base-Base interactions energy: -40.392 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.256 local terms energy: -91.546062 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -7.758 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: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -477.989963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.989963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.989963 (E_RNA) where: Base-Base interactions energy: -325.363 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.301 local terms energy: -152.325516 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -443.071087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.071087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.071087 (E_RNA) where: Base-Base interactions energy: -299.181 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.615 local terms energy: -143.274941 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -398.807276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.807276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.807276 (E_RNA) where: Base-Base interactions energy: -257.803 where: short stacking energy: -112.310 Base-Backbone interact. energy: 0.239 local terms energy: -141.243900 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -371.024944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.024944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.024944 (E_RNA) where: Base-Base interactions energy: -246.088 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.185 local terms energy: -124.752267 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -343.856269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.856269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.856269 (E_RNA) where: Base-Base interactions energy: -206.855 where: short stacking energy: -104.530 Base-Backbone interact. energy: -0.577 local terms energy: -136.424062 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -339.000211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.000211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.000211 (E_RNA) where: Base-Base interactions energy: -215.700 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.228 local terms energy: -123.072070 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -23.890 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -224.903115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.903115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.903115 (E_RNA) where: Base-Base interactions energy: -138.224 where: short stacking energy: -60.975 Base-Backbone interact. energy: 2.780 local terms energy: -89.458714 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -151.042752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.042752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.042752 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -53.783 Base-Backbone interact. energy: 0.068 local terms energy: -85.229391 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -6.535 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -123.833629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.833629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.833629 (E_RNA) where: Base-Base interactions energy: -48.126 where: short stacking energy: -29.585 Base-Backbone interact. energy: 0.466 local terms energy: -76.174106 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: 5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -125.125967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.125967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.125967 (E_RNA) where: Base-Base interactions energy: -35.530 where: short stacking energy: -35.849 Base-Backbone interact. energy: -0.310 local terms energy: -89.285282 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: 3.076 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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -477.785447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.785447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.785447 (E_RNA) where: Base-Base interactions energy: -328.107 where: short stacking energy: -132.917 Base-Backbone interact. energy: -0.040 local terms energy: -149.638443 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -438.284657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.284657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.284657 (E_RNA) where: Base-Base interactions energy: -295.021 where: short stacking energy: -108.939 Base-Backbone interact. energy: -1.642 local terms energy: -141.621980 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -36.819 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -407.820613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.820613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.820613 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.006 local terms energy: -150.198705 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -36.187 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: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -367.779506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.779506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.779506 (E_RNA) where: Base-Base interactions energy: -240.081 where: short stacking energy: -104.354 Base-Backbone interact. energy: 0.642 local terms energy: -128.340378 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -372.181376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.181376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.181376 (E_RNA) where: Base-Base interactions energy: -250.436 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.156 local terms energy: -121.589663 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -317.650762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.650762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.650762 (E_RNA) where: Base-Base interactions energy: -204.155 where: short stacking energy: -94.600 Base-Backbone interact. energy: -0.505 local terms energy: -112.990207 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -210.620632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.620632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.620632 (E_RNA) where: Base-Base interactions energy: -119.469 where: short stacking energy: -61.876 Base-Backbone interact. energy: 0.411 local terms energy: -91.562998 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -152.256280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.256280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.256280 (E_RNA) where: Base-Base interactions energy: -50.251 where: short stacking energy: -38.633 Base-Backbone interact. energy: 0.427 local terms energy: -102.432213 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -129.328732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.328732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.328732 (E_RNA) where: Base-Base interactions energy: -42.236 where: short stacking energy: -31.783 Base-Backbone interact. energy: 0.095 local terms energy: -87.188304 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -10.941 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -137.753807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.753807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.753807 (E_RNA) where: Base-Base interactions energy: -67.946 where: short stacking energy: -43.996 Base-Backbone interact. energy: 0.781 local terms energy: -70.589249 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: 5.223 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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -471.533096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.533096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.533096 (E_RNA) where: Base-Base interactions energy: -323.973 where: short stacking energy: -137.730 Base-Backbone interact. energy: -0.007 local terms energy: -147.552906 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -411.496826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.496826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.496826 (E_RNA) where: Base-Base interactions energy: -271.122 where: short stacking energy: -119.641 Base-Backbone interact. energy: -0.368 local terms energy: -140.006933 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -423.463455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.463455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.463455 (E_RNA) where: Base-Base interactions energy: -281.373 where: short stacking energy: -117.002 Base-Backbone interact. energy: -1.917 local terms energy: -140.173650 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -37.591 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -402.219932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.219932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.219932 (E_RNA) where: Base-Base interactions energy: -271.886 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.094 local terms energy: -130.240185 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -366.951380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.951380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.951380 (E_RNA) where: Base-Base interactions energy: -245.399 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.030 local terms energy: -121.522662 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -30.507 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: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -337.735354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.735354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.735354 (E_RNA) where: Base-Base interactions energy: -224.562 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.277 local terms energy: -112.896081 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -226.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.975496 (E_RNA) where: Base-Base interactions energy: -117.518 where: short stacking energy: -67.381 Base-Backbone interact. energy: 0.432 local terms energy: -109.890257 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -131.093163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.093163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.093163 (E_RNA) where: Base-Base interactions energy: -42.146 where: short stacking energy: -40.075 Base-Backbone interact. energy: -0.226 local terms energy: -88.721321 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -20.237 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: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -136.179729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.179729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.179729 (E_RNA) where: Base-Base interactions energy: -50.303 where: short stacking energy: -30.924 Base-Backbone interact. energy: -0.037 local terms energy: -85.839487 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: 3.482 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -123.637412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.637412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.637412 (E_RNA) where: Base-Base interactions energy: -48.751 where: short stacking energy: -25.482 Base-Backbone interact. energy: 0.466 local terms energy: -75.352559 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: 6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -481.970816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.970816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.970816 (E_RNA) where: Base-Base interactions energy: -325.693 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.012 local terms energy: -156.265662 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -414.535516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.535516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.535516 (E_RNA) where: Base-Base interactions energy: -270.810 where: short stacking energy: -115.343 Base-Backbone interact. energy: -0.385 local terms energy: -143.340672 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -34.713 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: 52 Temperature: 1.000000 Total energy: -422.981826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.981826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.981826 (E_RNA) where: Base-Base interactions energy: -274.855 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.343 local terms energy: -147.783968 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -40.389 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -403.493601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.493601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.493601 (E_RNA) where: Base-Base interactions energy: -267.764 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.980 local terms energy: -134.749041 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -366.036264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.036264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.036264 (E_RNA) where: Base-Base interactions energy: -231.727 where: short stacking energy: -97.310 Base-Backbone interact. energy: -0.119 local terms energy: -134.189985 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -31.412 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -340.990254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.990254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.990254 (E_RNA) where: Base-Base interactions energy: -218.434 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.295 local terms energy: -122.260864 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -154.566592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.566592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.566592 (E_RNA) where: Base-Base interactions energy: -57.385 where: short stacking energy: -46.071 Base-Backbone interact. energy: -1.005 local terms energy: -96.176867 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -15.554 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -137.998902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.998902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.998902 (E_RNA) where: Base-Base interactions energy: -47.666 where: short stacking energy: -44.542 Base-Backbone interact. energy: 2.992 local terms energy: -93.324339 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -132.118240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.118240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.118240 (E_RNA) where: Base-Base interactions energy: -52.368 where: short stacking energy: -53.019 Base-Backbone interact. energy: -0.405 local terms energy: -79.345141 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -131.659293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.659293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.659293 (E_RNA) where: Base-Base interactions energy: -56.017 where: short stacking energy: -46.079 Base-Backbone interact. energy: 2.102 local terms energy: -77.744978 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -485.670820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.670820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.670820 (E_RNA) where: Base-Base interactions energy: -331.731 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.018 local terms energy: -153.921439 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -421.913480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.913480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.913480 (E_RNA) where: Base-Base interactions energy: -272.737 where: short stacking energy: -128.578 Base-Backbone interact. energy: -1.048 local terms energy: -148.128610 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -43.451 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -434.152355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.152355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.152355 (E_RNA) where: Base-Base interactions energy: -294.731 where: short stacking energy: -121.075 Base-Backbone interact. energy: -0.301 local terms energy: -139.119839 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -35.106 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -386.914282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.914282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.914282 (E_RNA) where: Base-Base interactions energy: -246.588 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.779 local terms energy: -139.547376 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -38.339 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -383.729795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729795 (E_RNA) where: Base-Base interactions energy: -253.436 where: short stacking energy: -107.567 Base-Backbone interact. energy: 1.949 local terms energy: -132.242834 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -319.043700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.043700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.043700 (E_RNA) where: Base-Base interactions energy: -199.212 where: short stacking energy: -91.081 Base-Backbone interact. energy: 0.385 local terms energy: -120.216861 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -155.206080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.206080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.206080 (E_RNA) where: Base-Base interactions energy: -68.240 where: short stacking energy: -31.917 Base-Backbone interact. energy: 2.336 local terms energy: -89.301276 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -12.295 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -148.271612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.271612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.271612 (E_RNA) where: Base-Base interactions energy: -63.312 where: short stacking energy: -39.612 Base-Backbone interact. energy: -0.998 local terms energy: -83.962033 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: 4.429 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -136.889083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.889083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.889083 (E_RNA) where: Base-Base interactions energy: -53.987 where: short stacking energy: -29.345 Base-Backbone interact. energy: -0.391 local terms energy: -82.510887 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -15.222 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -124.286676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.286676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.286676 (E_RNA) where: Base-Base interactions energy: -36.692 where: short stacking energy: -36.692 Base-Backbone interact. energy: -0.418 local terms energy: -87.176103 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -21.453 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -475.320307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.320307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.320307 (E_RNA) where: Base-Base interactions energy: -324.200 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.942 local terms energy: -150.177760 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -419.721508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.721508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.721508 (E_RNA) where: Base-Base interactions energy: -271.449 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.480 local terms energy: -147.791800 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -429.327594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.327594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.327594 (E_RNA) where: Base-Base interactions energy: -287.357 where: short stacking energy: -120.492 Base-Backbone interact. energy: -0.529 local terms energy: -141.440990 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -401.323106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.323106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.323106 (E_RNA) where: Base-Base interactions energy: -261.977 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.089 local terms energy: -139.257641 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -383.504158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.504158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.504158 (E_RNA) where: Base-Base interactions energy: -264.507 where: short stacking energy: -108.001 Base-Backbone interact. energy: 0.528 local terms energy: -119.524850 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -30.556 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -287.296576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.296576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.296576 (E_RNA) where: Base-Base interactions energy: -173.452 where: short stacking energy: -78.707 Base-Backbone interact. energy: -0.455 local terms energy: -113.389867 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -28.075 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: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -157.108793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.108793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.108793 (E_RNA) where: Base-Base interactions energy: -51.734 where: short stacking energy: -43.545 Base-Backbone interact. energy: -1.223 local terms energy: -104.152050 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -141.034567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.034567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.034567 (E_RNA) where: Base-Base interactions energy: -45.026 where: short stacking energy: -36.317 Base-Backbone interact. energy: -0.625 local terms energy: -95.383362 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: 1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -134.565380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.565380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.565380 (E_RNA) where: Base-Base interactions energy: -45.847 where: short stacking energy: -30.671 Base-Backbone interact. energy: -0.999 local terms energy: -87.718862 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: 2.299 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -124.880689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.880689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.880689 (E_RNA) where: Base-Base interactions energy: -33.096 where: short stacking energy: -25.715 Base-Backbone interact. energy: -1.672 local terms energy: -90.112741 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -15.539 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -487.141202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.141202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141202 (E_RNA) where: Base-Base interactions energy: -338.118 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.187 local terms energy: -148.836597 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -43.332 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -440.620817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.620817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.620817 (E_RNA) where: Base-Base interactions energy: -296.024 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.244 local terms energy: -144.352697 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -37.765 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -407.985810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.985810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.985810 (E_RNA) where: Base-Base interactions energy: -262.525 where: short stacking energy: -121.823 Base-Backbone interact. energy: 0.344 local terms energy: -145.805437 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -395.780143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.780143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.780143 (E_RNA) where: Base-Base interactions energy: -267.491 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.103 local terms energy: -128.185864 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -35.287 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -375.983515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.983515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.983515 (E_RNA) where: Base-Base interactions energy: -253.550 where: short stacking energy: -88.689 Base-Backbone interact. energy: 0.381 local terms energy: -122.815026 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -308.534789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.534789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.534789 (E_RNA) where: Base-Base interactions energy: -189.872 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.451 local terms energy: -118.211861 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -26.697 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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -147.385212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.385212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.385212 (E_RNA) where: Base-Base interactions energy: -50.940 where: short stacking energy: -44.450 Base-Backbone interact. energy: -1.151 local terms energy: -95.294350 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -15.418 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -141.999861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.999861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.999861 (E_RNA) where: Base-Base interactions energy: -60.841 where: short stacking energy: -38.314 Base-Backbone interact. energy: -0.854 local terms energy: -80.305017 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -148.964740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.964740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.964740 (E_RNA) where: Base-Base interactions energy: -67.421 where: short stacking energy: -41.597 Base-Backbone interact. energy: 0.009 local terms energy: -81.553031 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -117.583253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.583253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.583253 (E_RNA) where: Base-Base interactions energy: -28.069 where: short stacking energy: -22.182 Base-Backbone interact. energy: 0.943 local terms energy: -90.457304 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: 6.839 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -485.536395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.536395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.536395 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.113 local terms energy: -155.308780 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -447.680495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.680495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.680495 (E_RNA) where: Base-Base interactions energy: -302.507 where: short stacking energy: -128.703 Base-Backbone interact. energy: -0.047 local terms energy: -145.126633 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -410.977572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.977572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.977572 (E_RNA) where: Base-Base interactions energy: -268.658 where: short stacking energy: -109.547 Base-Backbone interact. energy: -0.944 local terms energy: -141.375202 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -35.612 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: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -384.145019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.145019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.145019 (E_RNA) where: Base-Base interactions energy: -244.008 where: short stacking energy: -109.845 Base-Backbone interact. energy: -0.126 local terms energy: -140.010800 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -387.208645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.208645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.208645 (E_RNA) where: Base-Base interactions energy: -261.742 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.174 local terms energy: -125.292435 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -317.826321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.826321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.826321 (E_RNA) where: Base-Base interactions energy: -197.085 where: short stacking energy: -97.139 Base-Backbone interact. energy: 0.554 local terms energy: -121.294724 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -168.324868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.324868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.324868 (E_RNA) where: Base-Base interactions energy: -79.539 where: short stacking energy: -61.031 Base-Backbone interact. energy: -0.311 local terms energy: -88.475529 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -138.611275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.611275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.611275 (E_RNA) where: Base-Base interactions energy: -57.802 where: short stacking energy: -36.200 Base-Backbone interact. energy: 2.195 local terms energy: -83.004784 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: 5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -148.170814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.170814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.170814 (E_RNA) where: Base-Base interactions energy: -67.268 where: short stacking energy: -44.795 Base-Backbone interact. energy: 0.359 local terms energy: -81.261791 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -136.718831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.718831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.718831 (E_RNA) where: Base-Base interactions energy: -53.626 where: short stacking energy: -37.963 Base-Backbone interact. energy: 0.091 local terms energy: -83.184335 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -8.991 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -476.956995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.956995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.956995 (E_RNA) where: Base-Base interactions energy: -320.802 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.359 local terms energy: -155.796599 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -432.355187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.355187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.355187 (E_RNA) where: Base-Base interactions energy: -285.720 where: short stacking energy: -120.925 Base-Backbone interact. energy: 0.163 local terms energy: -146.798289 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.776 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -434.721642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.721642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.721642 (E_RNA) where: Base-Base interactions energy: -279.980 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.399 local terms energy: -154.343043 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -40.996 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -387.899439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.899439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.899439 (E_RNA) where: Base-Base interactions energy: -256.007 where: short stacking energy: -110.196 Base-Backbone interact. energy: -0.372 local terms energy: -131.519909 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -33.591 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -373.438993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.438993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.438993 (E_RNA) where: Base-Base interactions energy: -246.146 where: short stacking energy: -101.948 Base-Backbone interact. energy: 0.445 local terms energy: -127.738211 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -301.494500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.494500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.494500 (E_RNA) where: Base-Base interactions energy: -184.144 where: short stacking energy: -87.312 Base-Backbone interact. energy: -1.690 local terms energy: -115.660996 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -166.643895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.643895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.643895 (E_RNA) where: Base-Base interactions energy: -74.506 where: short stacking energy: -42.316 Base-Backbone interact. energy: -0.286 local terms energy: -91.851528 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -153.694532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.694532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.694532 (E_RNA) where: Base-Base interactions energy: -66.347 where: short stacking energy: -28.564 Base-Backbone interact. energy: -0.265 local terms energy: -87.083325 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -0.491 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -128.927728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.927728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.927728 (E_RNA) where: Base-Base interactions energy: -55.822 where: short stacking energy: -38.071 Base-Backbone interact. energy: -0.479 local terms energy: -72.626453 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: 6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -125.085956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.085956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.085956 (E_RNA) where: Base-Base interactions energy: -56.296 where: short stacking energy: -25.516 Base-Backbone interact. energy: -0.653 local terms energy: -68.136560 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: 8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -436.479593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.479593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.479593 (E_RNA) where: Base-Base interactions energy: -292.275 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.343 local terms energy: -143.861229 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -468.224686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.224686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.224686 (E_RNA) where: Base-Base interactions energy: -313.673 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.248 local terms energy: -154.303274 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.054 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: 58 Temperature: 1.000000 Total energy: -425.705215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.705215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.705215 (E_RNA) where: Base-Base interactions energy: -281.897 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.012 local terms energy: -143.796221 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -39.733 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: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -386.510104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.510104 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -112.263 Base-Backbone interact. energy: -0.356 local terms energy: -139.256850 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -367.883652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.883652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.883652 (E_RNA) where: Base-Base interactions energy: -250.878 where: short stacking energy: -86.733 Base-Backbone interact. energy: -0.331 local terms energy: -116.674360 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -297.818814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.818814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.818814 (E_RNA) where: Base-Base interactions energy: -187.796 where: short stacking energy: -81.611 Base-Backbone interact. energy: 2.937 local terms energy: -112.959374 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -155.789756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.789756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.789756 (E_RNA) where: Base-Base interactions energy: -65.803 where: short stacking energy: -55.300 Base-Backbone interact. energy: -0.084 local terms energy: -89.902363 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -7.434 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: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -136.614901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.614901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.614901 (E_RNA) where: Base-Base interactions energy: -54.192 where: short stacking energy: -36.237 Base-Backbone interact. energy: 0.167 local terms energy: -82.589700 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: 6.503 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: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -140.289196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.289196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.289196 (E_RNA) where: Base-Base interactions energy: -47.974 where: short stacking energy: -39.708 Base-Backbone interact. energy: 0.222 local terms energy: -92.536475 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -123.343449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.343449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.343449 (E_RNA) where: Base-Base interactions energy: -37.983 where: short stacking energy: -37.489 Base-Backbone interact. energy: -0.876 local terms energy: -84.484392 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -2.483 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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -435.756043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.756043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.756043 (E_RNA) where: Base-Base interactions energy: -292.561 where: short stacking energy: -123.001 Base-Backbone interact. energy: -0.326 local terms energy: -142.869025 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -468.985571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.985571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.985571 (E_RNA) where: Base-Base interactions energy: -324.945 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.145 local terms energy: -143.895049 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -422.267184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.267184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.267184 (E_RNA) where: Base-Base interactions energy: -272.232 where: short stacking energy: -131.213 Base-Backbone interact. energy: 1.218 local terms energy: -151.253223 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -388.186415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.186415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.186415 (E_RNA) where: Base-Base interactions energy: -254.076 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.489 local terms energy: -133.621764 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -24.532 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -370.253707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.253707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.253707 (E_RNA) where: Base-Base interactions energy: -229.244 where: short stacking energy: -111.451 Base-Backbone interact. energy: -0.025 local terms energy: -140.985096 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -296.134643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.134643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.134643 (E_RNA) where: Base-Base interactions energy: -189.506 where: short stacking energy: -92.117 Base-Backbone interact. energy: -0.448 local terms energy: -106.180794 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -167.495910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.495910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.495910 (E_RNA) where: Base-Base interactions energy: -65.921 where: short stacking energy: -51.926 Base-Backbone interact. energy: -0.418 local terms energy: -101.157172 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -15.062 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -161.751760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.751760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.751760 (E_RNA) where: Base-Base interactions energy: -61.868 where: short stacking energy: -47.751 Base-Backbone interact. energy: -0.615 local terms energy: -99.268536 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -137.770480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.770480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.770480 (E_RNA) where: Base-Base interactions energy: -59.720 where: short stacking energy: -45.109 Base-Backbone interact. energy: -1.080 local terms energy: -76.970150 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -8.093 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -140.654258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.654258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.654258 (E_RNA) where: Base-Base interactions energy: -66.938 where: short stacking energy: -34.533 Base-Backbone interact. energy: -0.144 local terms energy: -73.572335 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -478.360929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.360929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.360929 (E_RNA) where: Base-Base interactions energy: -325.360 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.720 local terms energy: -152.280338 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -432.457537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.457537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.457537 (E_RNA) where: Base-Base interactions energy: -293.411 where: short stacking energy: -122.554 Base-Backbone interact. energy: 0.067 local terms energy: -139.113145 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -385.397467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.397467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.397467 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -102.620 Base-Backbone interact. energy: -1.892 local terms energy: -125.055289 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -410.910481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.910481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.910481 (E_RNA) where: Base-Base interactions energy: -276.101 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.723 local terms energy: -134.087156 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -385.601994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.601994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.601994 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -112.171 Base-Backbone interact. energy: -1.396 local terms energy: -125.100333 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -30.771 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: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -269.134618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.134618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.134618 (E_RNA) where: Base-Base interactions energy: -162.988 where: short stacking energy: -78.765 Base-Backbone interact. energy: -1.681 local terms energy: -104.465500 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -19.718 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -167.285220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.285220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.285220 (E_RNA) where: Base-Base interactions energy: -77.691 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.340 local terms energy: -89.254396 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -149.521614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.521614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.521614 (E_RNA) where: Base-Base interactions energy: -62.755 where: short stacking energy: -45.685 Base-Backbone interact. energy: -0.680 local terms energy: -86.087195 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: 3.530 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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -142.522714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.522714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.522714 (E_RNA) where: Base-Base interactions energy: -59.814 where: short stacking energy: -48.147 Base-Backbone interact. energy: 2.182 local terms energy: -84.891217 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -134.593652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.593652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.593652 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -40.714 Base-Backbone interact. energy: -1.346 local terms energy: -82.046556 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -475.357644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.357644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.357644 (E_RNA) where: Base-Base interactions energy: -320.742 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.479 local terms energy: -154.136240 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -49.822 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -440.746125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.746125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.746125 (E_RNA) where: Base-Base interactions energy: -295.205 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.250 local terms energy: -145.291103 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -38.881 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: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -425.675867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.675867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.675867 (E_RNA) where: Base-Base interactions energy: -290.950 where: short stacking energy: -109.021 Base-Backbone interact. energy: 3.766 local terms energy: -138.492179 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -34.479 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -405.964186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.964186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.964186 (E_RNA) where: Base-Base interactions energy: -268.899 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.133 local terms energy: -136.931535 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -381.164602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.164602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.164602 (E_RNA) where: Base-Base interactions energy: -252.823 where: short stacking energy: -105.752 Base-Backbone interact. energy: 0.143 local terms energy: -128.484093 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -262.513066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.513066 (E_RNA) where: Base-Base interactions energy: -149.927 where: short stacking energy: -75.040 Base-Backbone interact. energy: -0.439 local terms energy: -112.146568 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.246 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -146.421644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.421644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.421644 (E_RNA) where: Base-Base interactions energy: -56.620 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.097 local terms energy: -89.705003 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -145.220206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.220206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.220206 (E_RNA) where: Base-Base interactions energy: -51.407 where: short stacking energy: -38.394 Base-Backbone interact. energy: -0.766 local terms energy: -93.047552 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -11.927 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -123.467641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.467641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.467641 (E_RNA) where: Base-Base interactions energy: -48.821 where: short stacking energy: -35.190 Base-Backbone interact. energy: -0.463 local terms energy: -74.183592 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -11.401 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -121.332730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.332730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.332730 (E_RNA) where: Base-Base interactions energy: -38.244 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.559 local terms energy: -82.530237 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -13.006 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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -473.936266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.936266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.936266 (E_RNA) where: Base-Base interactions energy: -318.270 where: short stacking energy: -137.695 Base-Backbone interact. energy: -1.058 local terms energy: -154.607669 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -441.816761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.816761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.816761 (E_RNA) where: Base-Base interactions energy: -301.561 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.107 local terms energy: -140.148391 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -424.716084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.716084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.716084 (E_RNA) where: Base-Base interactions energy: -278.535 where: short stacking energy: -108.032 Base-Backbone interact. energy: 1.024 local terms energy: -147.204715 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -417.913675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.913675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.913675 (E_RNA) where: Base-Base interactions energy: -289.035 where: short stacking energy: -127.021 Base-Backbone interact. energy: -0.301 local terms energy: -128.577210 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -362.842137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.842137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.842137 (E_RNA) where: Base-Base interactions energy: -240.149 where: short stacking energy: -90.522 Base-Backbone interact. energy: -1.545 local terms energy: -121.148066 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -258.161289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.161289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.161289 (E_RNA) where: Base-Base interactions energy: -151.192 where: short stacking energy: -61.601 Base-Backbone interact. energy: 0.898 local terms energy: -107.866909 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -157.995361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.995361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.995361 (E_RNA) where: Base-Base interactions energy: -47.529 where: short stacking energy: -32.890 Base-Backbone interact. energy: -0.549 local terms energy: -109.916972 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -137.174148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.174148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.174148 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.444 local terms energy: -93.268509 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -135.616529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.616529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.616529 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -33.531 Base-Backbone interact. energy: 0.076 local terms energy: -90.567813 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -1.521 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -149.217938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.217938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.217938 (E_RNA) where: Base-Base interactions energy: -68.520 where: short stacking energy: -28.103 Base-Backbone interact. energy: -1.283 local terms energy: -79.414623 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -9.959 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -476.429299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.429299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.429299 (E_RNA) where: Base-Base interactions energy: -315.794 where: short stacking energy: -138.237 Base-Backbone interact. energy: -0.208 local terms energy: -160.427499 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -448.963271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.963271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.963271 (E_RNA) where: Base-Base interactions energy: -309.300 where: short stacking energy: -118.392 Base-Backbone interact. energy: 0.803 local terms energy: -140.466089 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -396.362688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.362688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.362688 (E_RNA) where: Base-Base interactions energy: -264.926 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.342 local terms energy: -131.094643 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -31.301 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -393.639629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.639629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.639629 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -101.068 Base-Backbone interact. energy: -1.926 local terms energy: -140.099589 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -355.735574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.735574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.735574 (E_RNA) where: Base-Base interactions energy: -229.836 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.221 local terms energy: -125.678118 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -277.081442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.081442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.081442 (E_RNA) where: Base-Base interactions energy: -169.998 where: short stacking energy: -74.963 Base-Backbone interact. energy: -0.187 local terms energy: -106.896712 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -19.697 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -166.291620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.291620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.291620 (E_RNA) where: Base-Base interactions energy: -58.053 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.294 local terms energy: -107.944058 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -15.421 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -188.062315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.062315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.062315 (E_RNA) where: Base-Base interactions energy: -102.030 where: short stacking energy: -55.109 Base-Backbone interact. energy: 0.624 local terms energy: -86.656399 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -148.690275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.690275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.690275 (E_RNA) where: Base-Base interactions energy: -55.642 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.695 local terms energy: -92.353306 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -124.869882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.869882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.869882 (E_RNA) where: Base-Base interactions energy: -36.864 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.802 local terms energy: -87.204104 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: 2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -470.800002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.800002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.800002 (E_RNA) where: Base-Base interactions energy: -319.591 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.229 local terms energy: -150.979115 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -452.743064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.743064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.743064 (E_RNA) where: Base-Base interactions energy: -307.964 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.230 local terms energy: -144.548792 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.754 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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -408.000181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.000181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.000181 (E_RNA) where: Base-Base interactions energy: -267.013 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.384 local terms energy: -140.602797 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -39.733 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -406.038023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.038023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.038023 (E_RNA) where: Base-Base interactions energy: -270.498 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.259 local terms energy: -135.280461 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -33.371 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -357.449907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.449907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.449907 (E_RNA) where: Base-Base interactions energy: -236.884 where: short stacking energy: -91.815 Base-Backbone interact. energy: 0.138 local terms energy: -120.703894 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -341.915326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.915326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.915326 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -100.434 Base-Backbone interact. energy: -0.182 local terms energy: -135.790143 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -167.234105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.234105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.234105 (E_RNA) where: Base-Base interactions energy: -67.046 where: short stacking energy: -49.925 Base-Backbone interact. energy: -2.919 local terms energy: -97.269103 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -143.719512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.719512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.719512 (E_RNA) where: Base-Base interactions energy: -57.957 where: short stacking energy: -40.803 Base-Backbone interact. energy: -0.556 local terms energy: -85.206704 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -13.606 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: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -145.714069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.714069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.714069 (E_RNA) where: Base-Base interactions energy: -50.416 where: short stacking energy: -43.198 Base-Backbone interact. energy: -0.177 local terms energy: -95.121110 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: 1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -124.888611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.888611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.888611 (E_RNA) where: Base-Base interactions energy: -57.818 where: short stacking energy: -33.176 Base-Backbone interact. energy: 1.564 local terms energy: -68.634406 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -10.050 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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -472.956183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.956183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956183 (E_RNA) where: Base-Base interactions energy: -323.893 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.592 local terms energy: -148.471084 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -43.776 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -437.234431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.234431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.234431 (E_RNA) where: Base-Base interactions energy: -304.918 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.867 local terms energy: -131.450169 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -38.523 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -418.167801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.167801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.167801 (E_RNA) where: Base-Base interactions energy: -269.582 where: short stacking energy: -121.346 Base-Backbone interact. energy: -1.865 local terms energy: -146.720346 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -377.161037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.161037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.161037 (E_RNA) where: Base-Base interactions energy: -240.925 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.687 local terms energy: -135.548860 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -31.705 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -412.899115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.899115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.899115 (E_RNA) where: Base-Base interactions energy: -284.498 where: short stacking energy: -100.386 Base-Backbone interact. energy: -0.589 local terms energy: -127.812008 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -33.165 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: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -340.963864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.963864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.963864 (E_RNA) where: Base-Base interactions energy: -224.075 where: short stacking energy: -105.183 Base-Backbone interact. energy: -1.023 local terms energy: -115.865882 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -166.792313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.792313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.792313 (E_RNA) where: Base-Base interactions energy: -74.159 where: short stacking energy: -48.761 Base-Backbone interact. energy: -0.251 local terms energy: -92.381931 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -5.807 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: 65 Temperature: 1.250000 Total energy: -152.046053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.046053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.046053 (E_RNA) where: Base-Base interactions energy: -45.677 where: short stacking energy: -35.872 Base-Backbone interact. energy: -1.712 local terms energy: -104.657571 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: 2.071 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -133.477173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.477173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.477173 (E_RNA) where: Base-Base interactions energy: -39.481 where: short stacking energy: -28.364 Base-Backbone interact. energy: -0.444 local terms energy: -93.552443 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -132.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.955069 (E_RNA) where: Base-Base interactions energy: -55.703 where: short stacking energy: -45.146 Base-Backbone interact. energy: -0.423 local terms energy: -76.829991 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -493.044825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.044825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.044825 (E_RNA) where: Base-Base interactions energy: -339.823 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.656 local terms energy: -152.565922 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -42.767 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -440.719142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.719142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.719142 (E_RNA) where: Base-Base interactions energy: -301.927 where: short stacking energy: -130.410 Base-Backbone interact. energy: 0.059 local terms energy: -138.851111 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -37.508 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: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -403.801748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.801748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.801748 (E_RNA) where: Base-Base interactions energy: -256.570 where: short stacking energy: -111.328 Base-Backbone interact. energy: -1.235 local terms energy: -145.996912 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -382.523634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.523634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.523634 (E_RNA) where: Base-Base interactions energy: -257.012 where: short stacking energy: -106.820 Base-Backbone interact. energy: 0.574 local terms energy: -126.086191 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -34.475 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -394.469795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.469795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.469795 (E_RNA) where: Base-Base interactions energy: -264.526 where: short stacking energy: -105.652 Base-Backbone interact. energy: -1.588 local terms energy: -128.355982 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -328.370561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.370561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.370561 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -85.170 Base-Backbone interact. energy: -0.423 local terms energy: -121.687375 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -25.897 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: 66 Temperature: 1.200000 Total energy: -151.659306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.659306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.659306 (E_RNA) where: Base-Base interactions energy: -47.452 where: short stacking energy: -37.384 Base-Backbone interact. energy: 0.166 local terms energy: -104.373094 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -17.819 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -156.604847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.604847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.604847 (E_RNA) where: Base-Base interactions energy: -75.804 where: short stacking energy: -43.807 Base-Backbone interact. energy: 0.811 local terms energy: -81.611260 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -135.980089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.980089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.980089 (E_RNA) where: Base-Base interactions energy: -54.443 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.671 local terms energy: -80.866342 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: 7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -134.878886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.878886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.878886 (E_RNA) where: Base-Base interactions energy: -63.061 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.305 local terms energy: -71.513796 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -8.244 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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -488.886963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.886963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.886963 (E_RNA) where: Base-Base interactions energy: -330.347 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.030 local terms energy: -158.509432 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -447.838080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.838080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.838080 (E_RNA) where: Base-Base interactions energy: -301.798 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.613 local terms energy: -145.426846 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -404.190988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.190988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.190988 (E_RNA) where: Base-Base interactions energy: -274.996 where: short stacking energy: -110.734 Base-Backbone interact. energy: -1.097 local terms energy: -128.098436 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -387.834805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.834805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.834805 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -114.887 Base-Backbone interact. energy: 0.492 local terms energy: -137.713849 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -38.794 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -350.669352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.669352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.669352 (E_RNA) where: Base-Base interactions energy: -226.588 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.282 local terms energy: -123.799675 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -20.518 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -314.606133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.606133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.606133 (E_RNA) where: Base-Base interactions energy: -189.089 where: short stacking energy: -96.191 Base-Backbone interact. energy: -0.329 local terms energy: -125.188117 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -164.374769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.374769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.374769 (E_RNA) where: Base-Base interactions energy: -73.346 where: short stacking energy: -54.580 Base-Backbone interact. energy: -0.051 local terms energy: -90.977656 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -8.262 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: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -166.008937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.008937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.008937 (E_RNA) where: Base-Base interactions energy: -80.562 where: short stacking energy: -45.904 Base-Backbone interact. energy: -1.766 local terms energy: -83.681387 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: 4.011 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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -141.518938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.518938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.518938 (E_RNA) where: Base-Base interactions energy: -57.717 where: short stacking energy: -42.413 Base-Backbone interact. energy: 0.508 local terms energy: -84.309672 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -2.326 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -126.497246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.497246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.497246 (E_RNA) where: Base-Base interactions energy: -56.452 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.415 local terms energy: -69.630454 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: 4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -447.752584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.752584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.752584 (E_RNA) where: Base-Base interactions energy: -304.945 where: short stacking energy: -122.829 Base-Backbone interact. energy: 0.664 local terms energy: -143.470982 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -470.983678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.983678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.983678 (E_RNA) where: Base-Base interactions energy: -316.789 where: short stacking energy: -139.040 Base-Backbone interact. energy: 2.453 local terms energy: -156.647734 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -47.843 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -407.056633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.056633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.056633 (E_RNA) where: Base-Base interactions energy: -260.197 where: short stacking energy: -108.971 Base-Backbone interact. energy: 0.709 local terms energy: -147.568254 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -34.514 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -394.980728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.980728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.980728 (E_RNA) where: Base-Base interactions energy: -270.705 where: short stacking energy: -116.068 Base-Backbone interact. energy: -0.206 local terms energy: -124.069259 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -35.401 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -344.720475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.720475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.720475 (E_RNA) where: Base-Base interactions energy: -226.807 where: short stacking energy: -98.641 Base-Backbone interact. energy: -0.860 local terms energy: -117.053458 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -30.227 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -333.458626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.458626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.458626 (E_RNA) where: Base-Base interactions energy: -215.607 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.849 local terms energy: -117.002903 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -21.404 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: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -201.592244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.592244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.592244 (E_RNA) where: Base-Base interactions energy: -101.434 where: short stacking energy: -54.650 Base-Backbone interact. energy: 0.044 local terms energy: -100.202052 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -150.643051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.643051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.643051 (E_RNA) where: Base-Base interactions energy: -57.043 where: short stacking energy: -41.708 Base-Backbone interact. energy: -0.458 local terms energy: -93.142010 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -5.752 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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -135.859400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.859400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.859400 (E_RNA) where: Base-Base interactions energy: -54.171 where: short stacking energy: -50.459 Base-Backbone interact. energy: 2.230 local terms energy: -83.918613 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -123.544561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.544561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.544561 (E_RNA) where: Base-Base interactions energy: -45.579 where: short stacking energy: -34.043 Base-Backbone interact. energy: 0.350 local terms energy: -78.315834 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -2.749 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -455.079229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.079229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.079229 (E_RNA) where: Base-Base interactions energy: -317.888 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.356 local terms energy: -136.834720 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -35.135 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -466.456037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.456037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456037 (E_RNA) where: Base-Base interactions energy: -306.125 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.647 local terms energy: -159.684209 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -415.292785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.292785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.292785 (E_RNA) where: Base-Base interactions energy: -285.563 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.678 local terms energy: -129.051898 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -400.433630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.433630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.433630 (E_RNA) where: Base-Base interactions energy: -261.136 where: short stacking energy: -102.942 Base-Backbone interact. energy: -0.302 local terms energy: -138.995959 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -329.668791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.668791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.668791 (E_RNA) where: Base-Base interactions energy: -210.150 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.069 local terms energy: -119.449269 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -335.326306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.326306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.326306 (E_RNA) where: Base-Base interactions energy: -200.844 where: short stacking energy: -96.492 Base-Backbone interact. energy: 0.306 local terms energy: -134.788117 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -209.859450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.859450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.859450 (E_RNA) where: Base-Base interactions energy: -104.911 where: short stacking energy: -56.911 Base-Backbone interact. energy: 0.572 local terms energy: -105.520163 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -15.967 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -147.595035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.595035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.595035 (E_RNA) where: Base-Base interactions energy: -56.637 where: short stacking energy: -41.258 Base-Backbone interact. energy: -0.305 local terms energy: -90.652540 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -135.528604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.528604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.528604 (E_RNA) where: Base-Base interactions energy: -49.096 where: short stacking energy: -36.273 Base-Backbone interact. energy: -1.150 local terms energy: -85.282671 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -1.743 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: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -128.022778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.022778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.022778 (E_RNA) where: Base-Base interactions energy: -43.819 where: short stacking energy: -28.728 Base-Backbone interact. energy: -0.151 local terms energy: -84.052923 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -9.256 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: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -469.963916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.963916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.963916 (E_RNA) where: Base-Base interactions energy: -319.039 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.657 local terms energy: -150.268358 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -439.329424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.329424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.329424 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.239 local terms energy: -126.533220 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -390.608193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.608193 (E_RNA) where: Base-Base interactions energy: -247.344 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.127 local terms energy: -143.137360 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -401.098762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.098762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.098762 (E_RNA) where: Base-Base interactions energy: -266.492 where: short stacking energy: -105.419 Base-Backbone interact. energy: -0.780 local terms energy: -133.826243 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -322.187994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.187994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.187994 (E_RNA) where: Base-Base interactions energy: -202.373 where: short stacking energy: -82.459 Base-Backbone interact. energy: 0.016 local terms energy: -119.831279 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -25.611 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -320.441831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.441831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.441831 (E_RNA) where: Base-Base interactions energy: -207.799 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.055 local terms energy: -112.588090 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -219.129005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.129005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.129005 (E_RNA) where: Base-Base interactions energy: -122.391 where: short stacking energy: -57.473 Base-Backbone interact. energy: -1.367 local terms energy: -95.370496 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -16.713 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -136.596550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.596550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.596550 (E_RNA) where: Base-Base interactions energy: -49.011 where: short stacking energy: -40.512 Base-Backbone interact. energy: -0.829 local terms energy: -86.756380 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: 7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -152.848266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.848266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.848266 (E_RNA) where: Base-Base interactions energy: -70.950 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.817 local terms energy: -81.081272 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: 2.884 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -136.401751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.401751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.401751 (E_RNA) where: Base-Base interactions energy: -56.756 where: short stacking energy: -37.026 Base-Backbone interact. energy: 0.982 local terms energy: -80.628246 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: 2.927 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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -478.884823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.884823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.884823 (E_RNA) where: Base-Base interactions energy: -321.254 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.735 local terms energy: -156.895663 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -44.099 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -427.763256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.763256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.763256 (E_RNA) where: Base-Base interactions energy: -292.510 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.171 local terms energy: -135.082048 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -417.439532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.439532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.439532 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -119.164 Base-Backbone interact. energy: -0.540 local terms energy: -150.319288 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -399.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.315988 (E_RNA) where: Base-Base interactions energy: -274.201 where: short stacking energy: -98.431 Base-Backbone interact. energy: -0.827 local terms energy: -124.288208 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -343.752346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.752346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.752346 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -83.244 Base-Backbone interact. energy: -2.551 local terms energy: -124.809345 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -331.532394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.532394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.532394 (E_RNA) where: Base-Base interactions energy: -214.652 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.423 local terms energy: -116.457919 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -225.502262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.502262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.502262 (E_RNA) where: Base-Base interactions energy: -127.163 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.262 local terms energy: -98.077989 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -161.314184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.314184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.314184 (E_RNA) where: Base-Base interactions energy: -71.070 where: short stacking energy: -45.732 Base-Backbone interact. energy: -0.376 local terms energy: -89.868529 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -15.254 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -127.303338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.303338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.303338 (E_RNA) where: Base-Base interactions energy: -51.915 where: short stacking energy: -37.496 Base-Backbone interact. energy: 0.817 local terms energy: -76.205442 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -0.374 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -122.584862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.584862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.584862 (E_RNA) where: Base-Base interactions energy: -48.049 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.145 local terms energy: -74.391219 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -3.097 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -449.113060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.113060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.113060 (E_RNA) where: Base-Base interactions energy: -302.246 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.238 local terms energy: -146.628932 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -34.174 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -464.212493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.212493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212493 (E_RNA) where: Base-Base interactions energy: -312.509 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.376 local terms energy: -151.327181 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -424.318965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.318965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.318965 (E_RNA) where: Base-Base interactions energy: -273.196 where: short stacking energy: -127.294 Base-Backbone interact. energy: -0.074 local terms energy: -151.048791 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -42.018 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -369.682384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.682384 (E_RNA) where: Base-Base interactions energy: -246.724 where: short stacking energy: -100.528 Base-Backbone interact. energy: -0.401 local terms energy: -122.557380 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -337.048263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.048263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.048263 (E_RNA) where: Base-Base interactions energy: -227.652 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.313 local terms energy: -109.083766 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -20.374 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -335.481107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.481107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.481107 (E_RNA) where: Base-Base interactions energy: -212.402 where: short stacking energy: -101.259 Base-Backbone interact. energy: -0.123 local terms energy: -122.955552 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -29.512 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: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -204.875082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.875082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.875082 (E_RNA) where: Base-Base interactions energy: -102.334 where: short stacking energy: -52.439 Base-Backbone interact. energy: 1.021 local terms energy: -103.562082 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -6.032 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -158.509378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.509378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.509378 (E_RNA) where: Base-Base interactions energy: -74.748 where: short stacking energy: -44.340 Base-Backbone interact. energy: 0.068 local terms energy: -83.829755 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -8.736 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -144.258664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.258664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.258664 (E_RNA) where: Base-Base interactions energy: -49.852 where: short stacking energy: -48.585 Base-Backbone interact. energy: -0.427 local terms energy: -93.979479 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.748 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -136.738081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.738081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.738081 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -43.657 Base-Backbone interact. energy: 0.644 local terms energy: -84.956200 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -12.895 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: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -441.306913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.306913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.306913 (E_RNA) where: Base-Base interactions energy: -302.124 where: short stacking energy: -116.801 Base-Backbone interact. energy: -1.394 local terms energy: -137.789241 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -465.421007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.421007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.421007 (E_RNA) where: Base-Base interactions energy: -310.977 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.020 local terms energy: -154.423698 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -415.820899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.820899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.820899 (E_RNA) where: Base-Base interactions energy: -273.506 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.354 local terms energy: -141.960787 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -352.059325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.059325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.059325 (E_RNA) where: Base-Base interactions energy: -237.156 where: short stacking energy: -87.646 Base-Backbone interact. energy: 0.160 local terms energy: -115.063690 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -352.650119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.650119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.650119 (E_RNA) where: Base-Base interactions energy: -228.267 where: short stacking energy: -91.139 Base-Backbone interact. energy: -0.472 local terms energy: -123.910672 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -26.114 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -309.672065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.672065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.672065 (E_RNA) where: Base-Base interactions energy: -193.425 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.740 local terms energy: -115.506522 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -213.197278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.197278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.197278 (E_RNA) where: Base-Base interactions energy: -108.597 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.077 local terms energy: -104.523470 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -148.231528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.231528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.231528 (E_RNA) where: Base-Base interactions energy: -67.394 where: short stacking energy: -43.375 Base-Backbone interact. energy: -0.521 local terms energy: -80.317134 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -21.665 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -144.969276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.969276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.969276 (E_RNA) where: Base-Base interactions energy: -57.875 where: short stacking energy: -49.579 Base-Backbone interact. energy: -1.815 local terms energy: -85.279518 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -2.271 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -129.290087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.290087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.290087 (E_RNA) where: Base-Base interactions energy: -62.096 where: short stacking energy: -40.848 Base-Backbone interact. energy: 1.125 local terms energy: -68.319047 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -469.296934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.296934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.296934 (E_RNA) where: Base-Base interactions energy: -320.620 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.289 local terms energy: -148.387940 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -43.635 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -449.175184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.175184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.175184 (E_RNA) where: Base-Base interactions energy: -310.101 where: short stacking energy: -124.583 Base-Backbone interact. energy: 0.832 local terms energy: -139.906356 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -412.757906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.757906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.757906 (E_RNA) where: Base-Base interactions energy: -263.059 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.018 local terms energy: -149.680803 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -385.863490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.863490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.863490 (E_RNA) where: Base-Base interactions energy: -253.041 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.481 local terms energy: -132.341872 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -330.223075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.223075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.223075 (E_RNA) where: Base-Base interactions energy: -204.110 where: short stacking energy: -85.266 Base-Backbone interact. energy: 0.875 local terms energy: -126.988005 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -328.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.122143 (E_RNA) where: Base-Base interactions energy: -209.658 where: short stacking energy: -84.540 Base-Backbone interact. energy: 0.295 local terms energy: -118.759279 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -241.069736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.069736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.069736 (E_RNA) where: Base-Base interactions energy: -137.636 where: short stacking energy: -64.216 Base-Backbone interact. energy: -1.279 local terms energy: -102.155146 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -18.881 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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -134.448354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.448354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.448354 (E_RNA) where: Base-Base interactions energy: -56.121 where: short stacking energy: -31.980 Base-Backbone interact. energy: 1.221 local terms energy: -79.548653 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -138.837599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.837599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.837599 (E_RNA) where: Base-Base interactions energy: -47.135 where: short stacking energy: -37.261 Base-Backbone interact. energy: -1.028 local terms energy: -90.674718 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -122.949592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.949592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.949592 (E_RNA) where: Base-Base interactions energy: -40.722 where: short stacking energy: -15.199 Base-Backbone interact. energy: -0.028 local terms energy: -82.199530 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: 9.137 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -471.829213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.829213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829213 (E_RNA) where: Base-Base interactions energy: -321.301 where: short stacking energy: -132.731 Base-Backbone interact. energy: 0.195 local terms energy: -150.722643 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -47.292 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -434.901442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.901442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.901442 (E_RNA) where: Base-Base interactions energy: -304.356 where: short stacking energy: -111.613 Base-Backbone interact. energy: -0.416 local terms energy: -130.128768 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -406.830540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.830540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.830540 (E_RNA) where: Base-Base interactions energy: -264.469 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.112 local terms energy: -142.249737 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -41.137 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -380.457107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.457107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.457107 (E_RNA) where: Base-Base interactions energy: -258.342 where: short stacking energy: -107.662 Base-Backbone interact. energy: -0.412 local terms energy: -121.702526 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -333.751531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.751531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.751531 (E_RNA) where: Base-Base interactions energy: -206.989 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.015 local terms energy: -126.747586 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -29.849 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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -354.993709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.993709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.993709 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.558 local terms energy: -128.953840 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -269.395845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.395845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.395845 (E_RNA) where: Base-Base interactions energy: -161.917 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.749 local terms energy: -106.730036 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -16.440 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -141.175812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.175812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.175812 (E_RNA) where: Base-Base interactions energy: -60.071 where: short stacking energy: -34.253 Base-Backbone interact. energy: -0.065 local terms energy: -81.039450 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -9.812 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: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -127.725645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.725645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.725645 (E_RNA) where: Base-Base interactions energy: -44.781 where: short stacking energy: -31.475 Base-Backbone interact. energy: -1.124 local terms energy: -81.820710 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: 3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -131.217985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.217985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.217985 (E_RNA) where: Base-Base interactions energy: -37.874 where: short stacking energy: -35.496 Base-Backbone interact. energy: -0.301 local terms energy: -93.043037 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -10.019 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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -459.486855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.486855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.486855 (E_RNA) where: Base-Base interactions energy: -316.450 where: short stacking energy: -121.932 Base-Backbone interact. energy: 0.046 local terms energy: -143.082756 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -34.624 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: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -473.798852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.798852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.798852 (E_RNA) where: Base-Base interactions energy: -326.266 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.866 local terms energy: -146.666555 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -40.925 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -419.307859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.307859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.307859 (E_RNA) where: Base-Base interactions energy: -288.093 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.071 local terms energy: -131.143764 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -39.270 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -389.450266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.450266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.450266 (E_RNA) where: Base-Base interactions energy: -260.262 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.370 local terms energy: -128.819092 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -338.225420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.225420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225420 (E_RNA) where: Base-Base interactions energy: -215.603 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.004 local terms energy: -122.618474 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -19.795 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -327.746915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.746915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.746915 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.313 local terms energy: -131.622748 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -29.127 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -299.490043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.490043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.490043 (E_RNA) where: Base-Base interactions energy: -189.379 where: short stacking energy: -89.498 Base-Backbone interact. energy: -1.123 local terms energy: -108.987991 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -145.416330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.416330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.416330 (E_RNA) where: Base-Base interactions energy: -52.415 where: short stacking energy: -45.196 Base-Backbone interact. energy: -0.026 local terms energy: -92.975129 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -13.401 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -166.241100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.241100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.241100 (E_RNA) where: Base-Base interactions energy: -69.601 where: short stacking energy: -38.877 Base-Backbone interact. energy: -0.350 local terms energy: -96.290189 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -17.557 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -139.690409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.690409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.690409 (E_RNA) where: Base-Base interactions energy: -51.424 where: short stacking energy: -37.162 Base-Backbone interact. energy: -0.564 local terms energy: -87.701954 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -444.258044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.258044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.258044 (E_RNA) where: Base-Base interactions energy: -296.109 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.217 local terms energy: -147.932214 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -428.270206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.270206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.270206 (E_RNA) where: Base-Base interactions energy: -283.027 where: short stacking energy: -132.300 Base-Backbone interact. energy: -0.048 local terms energy: -145.195417 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -473.882586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.882586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.882586 (E_RNA) where: Base-Base interactions energy: -322.293 where: short stacking energy: -135.039 Base-Backbone interact. energy: -0.703 local terms energy: -150.886606 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -365.977785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.977785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.977785 (E_RNA) where: Base-Base interactions energy: -244.491 where: short stacking energy: -106.274 Base-Backbone interact. energy: -0.280 local terms energy: -121.207694 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -31.870 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: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -331.347700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.347700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.347700 (E_RNA) where: Base-Base interactions energy: -209.325 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.661 local terms energy: -121.361487 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -336.600340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.600340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.600340 (E_RNA) where: Base-Base interactions energy: -216.178 where: short stacking energy: -104.418 Base-Backbone interact. energy: -0.210 local terms energy: -120.212162 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -320.005498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.005498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.005498 (E_RNA) where: Base-Base interactions energy: -194.808 where: short stacking energy: -91.018 Base-Backbone interact. energy: -0.191 local terms energy: -125.006306 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -158.248340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.248340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.248340 (E_RNA) where: Base-Base interactions energy: -76.978 where: short stacking energy: -42.673 Base-Backbone interact. energy: -0.148 local terms energy: -81.122248 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: 5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -139.207229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.207229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.207229 (E_RNA) where: Base-Base interactions energy: -47.323 where: short stacking energy: -46.615 Base-Backbone interact. energy: 2.650 local terms energy: -94.534234 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -124.810233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.810233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.810233 (E_RNA) where: Base-Base interactions energy: -49.972 where: short stacking energy: -21.814 Base-Backbone interact. energy: 0.563 local terms energy: -75.401126 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: 4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -427.124494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.124494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.124494 (E_RNA) where: Base-Base interactions energy: -277.132 where: short stacking energy: -124.393 Base-Backbone interact. energy: -0.125 local terms energy: -149.867066 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -450.258147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.258147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.258147 (E_RNA) where: Base-Base interactions energy: -304.812 where: short stacking energy: -117.546 Base-Backbone interact. energy: 0.509 local terms energy: -145.955807 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -453.895854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.895854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.895854 (E_RNA) where: Base-Base interactions energy: -308.537 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.012 local terms energy: -145.346520 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -387.940350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.940350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.940350 (E_RNA) where: Base-Base interactions energy: -246.607 where: short stacking energy: -109.857 Base-Backbone interact. energy: -0.304 local terms energy: -141.028895 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -30.776 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -325.444061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.444061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.444061 (E_RNA) where: Base-Base interactions energy: -201.943 where: short stacking energy: -101.403 Base-Backbone interact. energy: 0.370 local terms energy: -123.871308 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -23.823 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -313.480016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.480016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.480016 (E_RNA) where: Base-Base interactions energy: -197.316 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.396 local terms energy: -115.768253 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -19.409 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -295.407677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.407677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.407677 (E_RNA) where: Base-Base interactions energy: -176.537 where: short stacking energy: -75.856 Base-Backbone interact. energy: 0.340 local terms energy: -119.211034 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -17.994 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -171.674822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.674822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.674822 (E_RNA) where: Base-Base interactions energy: -84.618 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.534 local terms energy: -86.522994 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -134.586468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.586468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.586468 (E_RNA) where: Base-Base interactions energy: -54.776 where: short stacking energy: -30.259 Base-Backbone interact. energy: -0.362 local terms energy: -79.448644 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: 0.340 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -134.384927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.384927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.384927 (E_RNA) where: Base-Base interactions energy: -39.239 where: short stacking energy: -30.643 Base-Backbone interact. energy: -1.446 local terms energy: -93.699942 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -436.394168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.394168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.394168 (E_RNA) where: Base-Base interactions energy: -293.136 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.598 local terms energy: -142.660174 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -475.223649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.223649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.223649 (E_RNA) where: Base-Base interactions energy: -323.160 where: short stacking energy: -139.110 Base-Backbone interact. energy: -0.216 local terms energy: -151.847662 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -432.404596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.404596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.404596 (E_RNA) where: Base-Base interactions energy: -287.338 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.361 local terms energy: -144.705354 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -380.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.568747 (E_RNA) where: Base-Base interactions energy: -259.349 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.519 local terms energy: -120.700800 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -360.223048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.223048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.223048 (E_RNA) where: Base-Base interactions energy: -242.740 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.267 local terms energy: -117.216144 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -305.742987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.742987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.742987 (E_RNA) where: Base-Base interactions energy: -193.432 where: short stacking energy: -87.335 Base-Backbone interact. energy: 1.363 local terms energy: -113.673525 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -273.486456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.486456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.486456 (E_RNA) where: Base-Base interactions energy: -159.929 where: short stacking energy: -62.669 Base-Backbone interact. energy: 0.373 local terms energy: -113.930501 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -147.536784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.536784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.536784 (E_RNA) where: Base-Base interactions energy: -57.734 where: short stacking energy: -39.580 Base-Backbone interact. energy: 0.077 local terms energy: -89.879740 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -18.092 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: 79 Temperature: 1.300000 Total energy: -143.462322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.462322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.462322 (E_RNA) where: Base-Base interactions energy: -61.003 where: short stacking energy: -49.296 Base-Backbone interact. energy: 0.459 local terms energy: -82.919228 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -15.468 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -129.296108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.296108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.296108 (E_RNA) where: Base-Base interactions energy: -51.849 where: short stacking energy: -45.509 Base-Backbone interact. energy: -0.422 local terms energy: -77.024423 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -475.377289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.377289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.377289 (E_RNA) where: Base-Base interactions energy: -320.606 where: short stacking energy: -139.161 Base-Backbone interact. energy: -1.447 local terms energy: -153.324081 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -422.041585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.041585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.041585 (E_RNA) where: Base-Base interactions energy: -278.133 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.045 local terms energy: -143.863405 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -36.530 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -399.518767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.518767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.518767 (E_RNA) where: Base-Base interactions energy: -272.878 where: short stacking energy: -109.428 Base-Backbone interact. energy: 1.692 local terms energy: -128.332873 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -406.997981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.997981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.997981 (E_RNA) where: Base-Base interactions energy: -275.960 where: short stacking energy: -113.757 Base-Backbone interact. energy: -1.010 local terms energy: -130.027071 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -364.522150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.522150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.522150 (E_RNA) where: Base-Base interactions energy: -239.566 where: short stacking energy: -99.297 Base-Backbone interact. energy: -0.459 local terms energy: -124.496579 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -310.820176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.820176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.820176 (E_RNA) where: Base-Base interactions energy: -184.755 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.631 local terms energy: -125.433959 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -245.289875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.289875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.289875 (E_RNA) where: Base-Base interactions energy: -141.334 where: short stacking energy: -60.099 Base-Backbone interact. energy: 2.365 local terms energy: -106.321370 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -19.092 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -159.861582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.861582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.861582 (E_RNA) where: Base-Base interactions energy: -70.828 where: short stacking energy: -54.736 Base-Backbone interact. energy: -0.214 local terms energy: -88.819425 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -145.060248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.060248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.060248 (E_RNA) where: Base-Base interactions energy: -62.187 where: short stacking energy: -42.593 Base-Backbone interact. energy: -1.226 local terms energy: -81.647610 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -19.323 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -133.965173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.965173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.965173 (E_RNA) where: Base-Base interactions energy: -55.022 where: short stacking energy: -41.548 Base-Backbone interact. energy: 1.939 local terms energy: -80.882649 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -12.883 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -474.618326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.618326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.618326 (E_RNA) where: Base-Base interactions energy: -308.044 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.059 local terms energy: -166.515902 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -421.350304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.350304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.350304 (E_RNA) where: Base-Base interactions energy: -278.344 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.131 local terms energy: -142.875132 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -394.747055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.747055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.747055 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -108.851 Base-Backbone interact. energy: 0.199 local terms energy: -136.707406 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -29.064 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -412.770417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.770417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.770417 (E_RNA) where: Base-Base interactions energy: -277.602 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.159 local terms energy: -135.009855 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -349.980371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.980371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.980371 (E_RNA) where: Base-Base interactions energy: -227.941 where: short stacking energy: -100.629 Base-Backbone interact. energy: -1.721 local terms energy: -120.318865 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -27.716 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -313.714719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.714719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.714719 (E_RNA) where: Base-Base interactions energy: -208.341 where: short stacking energy: -87.597 Base-Backbone interact. energy: -0.040 local terms energy: -105.334113 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -23.003 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: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -209.310955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.310955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.310955 (E_RNA) where: Base-Base interactions energy: -115.066 where: short stacking energy: -57.370 Base-Backbone interact. energy: 0.545 local terms energy: -94.790494 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -7.173 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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -160.525569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.525569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.525569 (E_RNA) where: Base-Base interactions energy: -63.463 where: short stacking energy: -44.287 Base-Backbone interact. energy: 0.295 local terms energy: -97.357432 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -15.003 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -149.918099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.918099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.918099 (E_RNA) where: Base-Base interactions energy: -73.500 where: short stacking energy: -46.383 Base-Backbone interact. energy: -0.346 local terms energy: -76.071285 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -124.506581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.506581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.506581 (E_RNA) where: Base-Base interactions energy: -45.326 where: short stacking energy: -31.258 Base-Backbone interact. energy: -0.200 local terms energy: -78.980877 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: 4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -477.775220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.775220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.775220 (E_RNA) where: Base-Base interactions energy: -324.904 where: short stacking energy: -143.842 Base-Backbone interact. energy: -1.227 local terms energy: -151.644222 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -417.763394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.763394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.763394 (E_RNA) where: Base-Base interactions energy: -274.406 where: short stacking energy: -122.596 Base-Backbone interact. energy: -1.174 local terms energy: -142.183054 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -38.776 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -416.928222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.928222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.928222 (E_RNA) where: Base-Base interactions energy: -278.629 where: short stacking energy: -111.900 Base-Backbone interact. energy: 1.690 local terms energy: -139.989100 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -33.713 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -398.542881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.542881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.542881 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -107.772 Base-Backbone interact. energy: 2.604 local terms energy: -129.603310 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -389.010157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.010157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.010157 (E_RNA) where: Base-Base interactions energy: -260.840 where: short stacking energy: -109.170 Base-Backbone interact. energy: -0.166 local terms energy: -128.003927 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -281.560127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.560127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.560127 (E_RNA) where: Base-Base interactions energy: -180.354 where: short stacking energy: -75.679 Base-Backbone interact. energy: -1.131 local terms energy: -100.075073 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -16.663 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -202.698106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.698106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.698106 (E_RNA) where: Base-Base interactions energy: -106.344 where: short stacking energy: -47.001 Base-Backbone interact. energy: -0.967 local terms energy: -95.387414 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -148.137067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.137067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.137067 (E_RNA) where: Base-Base interactions energy: -48.249 where: short stacking energy: -35.381 Base-Backbone interact. energy: -0.530 local terms energy: -99.357240 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.833 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -155.426628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.426628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.426628 (E_RNA) where: Base-Base interactions energy: -75.476 where: short stacking energy: -34.228 Base-Backbone interact. energy: -0.365 local terms energy: -79.585072 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: 4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -130.186720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.186720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.186720 (E_RNA) where: Base-Base interactions energy: -42.612 where: short stacking energy: -33.382 Base-Backbone interact. energy: 0.319 local terms energy: -87.893324 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -13.488 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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -485.866597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.866597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.866597 (E_RNA) where: Base-Base interactions energy: -325.469 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.066 local terms energy: -160.331527 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -424.203150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.203150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.203150 (E_RNA) where: Base-Base interactions energy: -292.757 where: short stacking energy: -123.920 Base-Backbone interact. energy: -0.194 local terms energy: -131.251945 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -418.117690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.117690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.117690 (E_RNA) where: Base-Base interactions energy: -271.515 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.050 local terms energy: -146.553101 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -40.868 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: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -385.003886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.003886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.003886 (E_RNA) where: Base-Base interactions energy: -246.759 where: short stacking energy: -108.505 Base-Backbone interact. energy: -1.668 local terms energy: -136.576510 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -33.510 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -389.435812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.435812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.435812 (E_RNA) where: Base-Base interactions energy: -253.926 where: short stacking energy: -113.372 Base-Backbone interact. energy: -0.172 local terms energy: -135.337449 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -296.621080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.621080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.621080 (E_RNA) where: Base-Base interactions energy: -188.636 where: short stacking energy: -77.226 Base-Backbone interact. energy: -0.041 local terms energy: -107.944588 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -199.244368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.244368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.244368 (E_RNA) where: Base-Base interactions energy: -96.642 where: short stacking energy: -56.753 Base-Backbone interact. energy: -0.216 local terms energy: -102.386208 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -140.021852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.021852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.021852 (E_RNA) where: Base-Base interactions energy: -60.980 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.703 local terms energy: -78.338509 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.224 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: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -138.941260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.941260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.941260 (E_RNA) where: Base-Base interactions energy: -51.385 where: short stacking energy: -39.378 Base-Backbone interact. energy: 0.915 local terms energy: -88.471123 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -15.284 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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -123.851029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.851029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.851029 (E_RNA) where: Base-Base interactions energy: -40.110 where: short stacking energy: -28.510 Base-Backbone interact. energy: -0.459 local terms energy: -83.281183 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -495.216104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.216104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.216104 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.396 local terms energy: -156.589312 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -46.878 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -417.196768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.196768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.196768 (E_RNA) where: Base-Base interactions energy: -273.586 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.602 local terms energy: -143.007999 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -415.658440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.658440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.658440 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -113.859 Base-Backbone interact. energy: -0.037 local terms energy: -145.800802 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -36.789 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -391.269772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.269772 (E_RNA) where: Base-Base interactions energy: -271.191 where: short stacking energy: -103.580 Base-Backbone interact. energy: 0.407 local terms energy: -120.485344 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -26.258 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -369.942466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.942466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.942466 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -110.354 Base-Backbone interact. energy: 0.122 local terms energy: -135.479945 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -277.033735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.033735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.033735 (E_RNA) where: Base-Base interactions energy: -167.835 where: short stacking energy: -90.026 Base-Backbone interact. energy: -0.175 local terms energy: -109.023865 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -192.102981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.102981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.102981 (E_RNA) where: Base-Base interactions energy: -82.297 where: short stacking energy: -49.285 Base-Backbone interact. energy: -1.166 local terms energy: -108.639990 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -11.508 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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -145.682507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.682507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.682507 (E_RNA) where: Base-Base interactions energy: -58.931 where: short stacking energy: -34.011 Base-Backbone interact. energy: 1.540 local terms energy: -88.291654 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -6.754 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -133.270198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.270198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.270198 (E_RNA) where: Base-Base interactions energy: -45.692 where: short stacking energy: -31.703 Base-Backbone interact. energy: -0.629 local terms energy: -86.949355 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: 1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -135.376227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.376227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.376227 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -39.209 Base-Backbone interact. energy: -0.276 local terms energy: -86.874454 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -478.960933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.960933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.960933 (E_RNA) where: Base-Base interactions energy: -316.767 where: short stacking energy: -131.918 Base-Backbone interact. energy: 0.435 local terms energy: -162.628766 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -436.547055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.547055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.547055 (E_RNA) where: Base-Base interactions energy: -296.671 where: short stacking energy: -116.810 Base-Backbone interact. energy: 0.075 local terms energy: -139.950361 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -29.621 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -407.558574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.558574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.558574 (E_RNA) where: Base-Base interactions energy: -266.723 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.215 local terms energy: -140.620412 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -35.278 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -412.377419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.377419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.377419 (E_RNA) where: Base-Base interactions energy: -277.708 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.708 local terms energy: -133.961558 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -357.418848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.418848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.418848 (E_RNA) where: Base-Base interactions energy: -237.070 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.054 local terms energy: -120.295146 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -257.049274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.049274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.049274 (E_RNA) where: Base-Base interactions energy: -152.463 where: short stacking energy: -71.764 Base-Backbone interact. energy: -0.063 local terms energy: -104.522780 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -7.550 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -176.086572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.086572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.086572 (E_RNA) where: Base-Base interactions energy: -79.383 where: short stacking energy: -49.050 Base-Backbone interact. energy: -0.257 local terms energy: -96.446931 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -4.489 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: 85 Temperature: 1.250000 Total energy: -143.283869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.283869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.283869 (E_RNA) where: Base-Base interactions energy: -45.674 where: short stacking energy: -45.674 Base-Backbone interact. energy: -0.209 local terms energy: -97.400836 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -5.915 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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -131.024538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.024538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.024538 (E_RNA) where: Base-Base interactions energy: -51.647 where: short stacking energy: -29.590 Base-Backbone interact. energy: -0.510 local terms energy: -78.867991 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: 9.762 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: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -128.450971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.450971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.450971 (E_RNA) where: Base-Base interactions energy: -37.632 where: short stacking energy: -31.700 Base-Backbone interact. energy: -0.315 local terms energy: -90.503472 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -480.338997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.338997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.338997 (E_RNA) where: Base-Base interactions energy: -327.939 where: short stacking energy: -142.979 Base-Backbone interact. energy: 1.322 local terms energy: -153.721986 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -430.893845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.893845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.893845 (E_RNA) where: Base-Base interactions energy: -286.464 where: short stacking energy: -125.872 Base-Backbone interact. energy: 0.807 local terms energy: -145.237289 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -412.646914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.646914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.646914 (E_RNA) where: Base-Base interactions energy: -270.677 where: short stacking energy: -122.975 Base-Backbone interact. energy: -0.117 local terms energy: -141.853114 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -385.402804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.402804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.402804 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -104.156 Base-Backbone interact. energy: -0.500 local terms energy: -127.401580 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -329.032919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.032919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.032919 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -89.444 Base-Backbone interact. energy: -0.419 local terms energy: -127.715549 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -262.241815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.241815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.241815 (E_RNA) where: Base-Base interactions energy: -159.025 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.951 local terms energy: -102.266471 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -8.708 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -151.521418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.521418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.521418 (E_RNA) where: Base-Base interactions energy: -57.908 where: short stacking energy: -47.086 Base-Backbone interact. energy: -0.299 local terms energy: -93.314197 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -144.365778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.365778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.365778 (E_RNA) where: Base-Base interactions energy: -67.491 where: short stacking energy: -27.475 Base-Backbone interact. energy: 0.446 local terms energy: -77.320888 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: 3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -125.797788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.797788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.797788 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.532 local terms energy: -90.594077 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -118.468734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.468734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.468734 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.443 local terms energy: -75.014904 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: 2.126 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -486.382225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.382225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.382225 (E_RNA) where: Base-Base interactions energy: -325.106 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.676 local terms energy: -160.600318 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -430.363005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.363005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.363005 (E_RNA) where: Base-Base interactions energy: -297.519 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.550 local terms energy: -132.294235 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -401.174625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.174625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.174625 (E_RNA) where: Base-Base interactions energy: -262.641 where: short stacking energy: -113.877 Base-Backbone interact. energy: -0.070 local terms energy: -138.463543 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -383.191747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.191747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.191747 (E_RNA) where: Base-Base interactions energy: -235.745 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.211 local terms energy: -147.234814 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -357.676831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.676831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.676831 (E_RNA) where: Base-Base interactions energy: -238.806 where: short stacking energy: -89.099 Base-Backbone interact. energy: 1.736 local terms energy: -120.606764 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -279.913665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.913665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.913665 (E_RNA) where: Base-Base interactions energy: -165.820 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.363 local terms energy: -113.731275 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -24.217 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -154.247221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.247221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.247221 (E_RNA) where: Base-Base interactions energy: -67.330 where: short stacking energy: -54.878 Base-Backbone interact. energy: -0.314 local terms energy: -86.603080 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -7.802 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -156.203348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.203348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.203348 (E_RNA) where: Base-Base interactions energy: -56.690 where: short stacking energy: -40.486 Base-Backbone interact. energy: -1.000 local terms energy: -98.513501 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -135.733670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.733670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.733670 (E_RNA) where: Base-Base interactions energy: -54.527 where: short stacking energy: -54.442 Base-Backbone interact. energy: 3.327 local terms energy: -84.533810 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -135.106868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.106868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.106868 (E_RNA) where: Base-Base interactions energy: -56.519 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.203 local terms energy: -78.385378 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -4.232 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: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -448.829247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.829247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.829247 (E_RNA) where: Base-Base interactions energy: -305.490 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.548 local terms energy: -142.791332 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -36.560 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -463.486018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.486018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.486018 (E_RNA) where: Base-Base interactions energy: -312.852 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.715 local terms energy: -149.919025 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -40.014 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: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -416.114153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.114153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.114153 (E_RNA) where: Base-Base interactions energy: -281.546 where: short stacking energy: -116.045 Base-Backbone interact. energy: -0.121 local terms energy: -134.447940 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -374.180263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.180263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.180263 (E_RNA) where: Base-Base interactions energy: -245.465 where: short stacking energy: -99.905 Base-Backbone interact. energy: 0.281 local terms energy: -128.996148 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -349.953481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.953481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.953481 (E_RNA) where: Base-Base interactions energy: -226.735 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.435 local terms energy: -122.783585 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -270.634286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.634286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.634286 (E_RNA) where: Base-Base interactions energy: -159.401 where: short stacking energy: -83.132 Base-Backbone interact. energy: 0.849 local terms energy: -112.082792 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -20.705 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: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -150.992263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.992263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.992263 (E_RNA) where: Base-Base interactions energy: -51.370 where: short stacking energy: -47.253 Base-Backbone interact. energy: -0.376 local terms energy: -99.246679 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -136.863903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.863903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.863903 (E_RNA) where: Base-Base interactions energy: -48.643 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.643 local terms energy: -87.578507 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -157.333584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.333584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.333584 (E_RNA) where: Base-Base interactions energy: -89.356 where: short stacking energy: -29.978 Base-Backbone interact. energy: 0.212 local terms energy: -68.190138 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: 5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -134.206326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.206326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.206326 (E_RNA) where: Base-Base interactions energy: -56.177 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.561 local terms energy: -77.468084 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: 3.931 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: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -424.433772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.433772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.433772 (E_RNA) where: Base-Base interactions energy: -294.699 where: short stacking energy: -127.527 Base-Backbone interact. energy: 0.088 local terms energy: -129.821847 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -466.237303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.237303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.237303 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.264 local terms energy: -148.513717 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -417.083442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.083442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.083442 (E_RNA) where: Base-Base interactions energy: -282.384 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.215 local terms energy: -134.484052 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -394.080754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.080754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.080754 (E_RNA) where: Base-Base interactions energy: -268.531 where: short stacking energy: -112.913 Base-Backbone interact. energy: -0.259 local terms energy: -125.290699 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -362.279866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.279866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.279866 (E_RNA) where: Base-Base interactions energy: -241.737 where: short stacking energy: -88.782 Base-Backbone interact. energy: -0.722 local terms energy: -119.820426 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -24.864 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -293.684885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.684885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.684885 (E_RNA) where: Base-Base interactions energy: -172.625 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.874 local terms energy: -120.186781 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -197.952251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.952251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.952251 (E_RNA) where: Base-Base interactions energy: -105.525 where: short stacking energy: -56.990 Base-Backbone interact. energy: -0.203 local terms energy: -92.223684 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -185.585871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.585871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.585871 (E_RNA) where: Base-Base interactions energy: -84.166 where: short stacking energy: -35.964 Base-Backbone interact. energy: -1.533 local terms energy: -99.886897 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -134.173435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.173435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.173435 (E_RNA) where: Base-Base interactions energy: -45.255 where: short stacking energy: -40.533 Base-Backbone interact. energy: -1.291 local terms energy: -87.627569 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -134.053797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.053797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.053797 (E_RNA) where: Base-Base interactions energy: -35.625 where: short stacking energy: -34.518 Base-Backbone interact. energy: -0.484 local terms energy: -97.944615 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -482.184103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.184103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.184103 (E_RNA) where: Base-Base interactions energy: -321.206 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.078 local terms energy: -160.900536 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -43.668 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -426.818116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.818116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.818116 (E_RNA) where: Base-Base interactions energy: -277.656 where: short stacking energy: -115.847 Base-Backbone interact. energy: -0.513 local terms energy: -148.648856 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -36.149 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: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -414.253859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.253859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.253859 (E_RNA) where: Base-Base interactions energy: -270.217 where: short stacking energy: -123.455 Base-Backbone interact. energy: -1.966 local terms energy: -142.070758 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -33.940 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -393.834457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.834457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.834457 (E_RNA) where: Base-Base interactions energy: -266.993 where: short stacking energy: -105.871 Base-Backbone interact. energy: -1.253 local terms energy: -125.588891 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -366.940975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.940975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.940975 (E_RNA) where: Base-Base interactions energy: -247.265 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.363 local terms energy: -119.312935 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -327.981887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.981887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.981887 (E_RNA) where: Base-Base interactions energy: -214.077 where: short stacking energy: -100.372 Base-Backbone interact. energy: -0.409 local terms energy: -113.495929 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -33.362 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -204.942743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.942743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.942743 (E_RNA) where: Base-Base interactions energy: -101.312 where: short stacking energy: -56.987 Base-Backbone interact. energy: 1.552 local terms energy: -105.183453 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -9.940 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: 90 Temperature: 1.250000 Total energy: -190.263932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.263932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.263932 (E_RNA) where: Base-Base interactions energy: -103.926 where: short stacking energy: -52.799 Base-Backbone interact. energy: -0.648 local terms energy: -85.690116 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -17.263 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -134.797974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.797974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.797974 (E_RNA) where: Base-Base interactions energy: -48.506 where: short stacking energy: -35.315 Base-Backbone interact. energy: -1.266 local terms energy: -85.026410 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -139.162473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.162473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.162473 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -34.184 Base-Backbone interact. energy: 0.622 local terms energy: -87.144244 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -481.180739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.180739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.180739 (E_RNA) where: Base-Base interactions energy: -327.804 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.003 local terms energy: -153.373726 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -43.664 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: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -422.107917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.107917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.107917 (E_RNA) where: Base-Base interactions energy: -274.695 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.479 local terms energy: -146.933959 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -402.874211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.874211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.874211 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -115.754 Base-Backbone interact. energy: 0.724 local terms energy: -135.930055 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -35.893 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -378.805187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.805187 (E_RNA) where: Base-Base interactions energy: -242.517 where: short stacking energy: -89.412 Base-Backbone interact. energy: 0.597 local terms energy: -136.884758 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -363.587065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.587065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.587065 (E_RNA) where: Base-Base interactions energy: -245.229 where: short stacking energy: -93.054 Base-Backbone interact. energy: -0.471 local terms energy: -117.887062 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -25.691 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -340.111278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.111278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.111278 (E_RNA) where: Base-Base interactions energy: -226.642 where: short stacking energy: -94.149 Base-Backbone interact. energy: -0.108 local terms energy: -113.361562 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -195.922038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.922038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.922038 (E_RNA) where: Base-Base interactions energy: -100.415 where: short stacking energy: -64.195 Base-Backbone interact. energy: 0.375 local terms energy: -95.882003 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -9.090 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -158.870172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.870172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.870172 (E_RNA) where: Base-Base interactions energy: -61.771 where: short stacking energy: -52.862 Base-Backbone interact. energy: -0.328 local terms energy: -96.771440 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -12.449 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -147.652272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.652272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.652272 (E_RNA) where: Base-Base interactions energy: -60.055 where: short stacking energy: -45.018 Base-Backbone interact. energy: -0.126 local terms energy: -87.471618 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -6.096 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: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -115.614902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.614902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.614902 (E_RNA) where: Base-Base interactions energy: -37.284 where: short stacking energy: -20.584 Base-Backbone interact. energy: -0.396 local terms energy: -77.935060 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -12.716 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -484.348513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.348513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.348513 (E_RNA) where: Base-Base interactions energy: -329.153 where: short stacking energy: -140.890 Base-Backbone interact. energy: -0.491 local terms energy: -154.704860 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -47.537 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -413.029745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.029745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.029745 (E_RNA) where: Base-Base interactions energy: -283.112 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.501 local terms energy: -129.416062 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -31.215 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -373.293691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.293691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.293691 (E_RNA) where: Base-Base interactions energy: -252.655 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.287 local terms energy: -120.351371 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -27.042 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -409.890455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.890455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.890455 (E_RNA) where: Base-Base interactions energy: -286.428 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.163 local terms energy: -123.299994 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -31.463 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: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -378.102861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.102861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.102861 (E_RNA) where: Base-Base interactions energy: -252.485 where: short stacking energy: -99.136 Base-Backbone interact. energy: -0.339 local terms energy: -125.278655 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -27.895 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -343.873835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873835 (E_RNA) where: Base-Base interactions energy: -225.353 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.194 local terms energy: -118.326645 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -29.918 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -183.328160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.328160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.328160 (E_RNA) where: Base-Base interactions energy: -86.145 where: short stacking energy: -51.367 Base-Backbone interact. energy: 1.412 local terms energy: -98.595704 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -4.590 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -166.763071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.763071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.763071 (E_RNA) where: Base-Base interactions energy: -79.517 where: short stacking energy: -60.120 Base-Backbone interact. energy: -0.532 local terms energy: -86.714630 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -136.522938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.522938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.522938 (E_RNA) where: Base-Base interactions energy: -46.247 where: short stacking energy: -36.486 Base-Backbone interact. energy: 1.520 local terms energy: -91.795905 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -134.326431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.326431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.326431 (E_RNA) where: Base-Base interactions energy: -53.824 where: short stacking energy: -36.243 Base-Backbone interact. energy: 0.385 local terms energy: -80.887874 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: 4.153 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -491.309376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.309376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309376 (E_RNA) where: Base-Base interactions energy: -335.624 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.025 local terms energy: -155.660325 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -414.841861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.841861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.841861 (E_RNA) where: Base-Base interactions energy: -277.921 where: short stacking energy: -114.353 Base-Backbone interact. energy: -0.294 local terms energy: -136.626771 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -385.196567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.196567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.196567 (E_RNA) where: Base-Base interactions energy: -249.570 where: short stacking energy: -110.032 Base-Backbone interact. energy: -0.936 local terms energy: -134.690584 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -408.613935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.613935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.613935 (E_RNA) where: Base-Base interactions energy: -271.759 where: short stacking energy: -107.533 Base-Backbone interact. energy: 0.288 local terms energy: -137.142973 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -30.060 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -373.534031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.534031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.534031 (E_RNA) where: Base-Base interactions energy: -241.362 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.750 local terms energy: -131.421718 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -339.472953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.472953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.472953 (E_RNA) where: Base-Base interactions energy: -230.154 where: short stacking energy: -88.993 Base-Backbone interact. energy: -0.257 local terms energy: -109.062315 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -18.413 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -182.575090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.575090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.575090 (E_RNA) where: Base-Base interactions energy: -80.542 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.428 local terms energy: -101.604685 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -140.735331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.735331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.735331 (E_RNA) where: Base-Base interactions energy: -57.950 where: short stacking energy: -57.950 Base-Backbone interact. energy: -1.084 local terms energy: -81.701708 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -7.009 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -140.129948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.129948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.129948 (E_RNA) where: Base-Base interactions energy: -45.724 where: short stacking energy: -38.500 Base-Backbone interact. energy: -0.688 local terms energy: -93.718158 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -2.747 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -129.896027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.896027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.896027 (E_RNA) where: Base-Base interactions energy: -47.801 where: short stacking energy: -39.754 Base-Backbone interact. energy: -0.360 local terms energy: -81.735462 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.710 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -493.397520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.397520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.397520 (E_RNA) where: Base-Base interactions energy: -328.488 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.034 local terms energy: -164.875532 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -401.069746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.069746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.069746 (E_RNA) where: Base-Base interactions energy: -260.817 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.557 local terms energy: -139.696256 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -29.388 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -412.531322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.531322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.531322 (E_RNA) where: Base-Base interactions energy: -277.427 where: short stacking energy: -120.122 Base-Backbone interact. energy: 1.365 local terms energy: -136.470068 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -388.903815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.903815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.903815 (E_RNA) where: Base-Base interactions energy: -265.531 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.259 local terms energy: -123.113749 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -33.415 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -387.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.326239 (E_RNA) where: Base-Base interactions energy: -256.325 where: short stacking energy: -98.642 Base-Backbone interact. energy: -1.315 local terms energy: -129.686360 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -341.034346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.034346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.034346 (E_RNA) where: Base-Base interactions energy: -207.762 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.729 local terms energy: -132.543206 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -171.013036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.013036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.013036 (E_RNA) where: Base-Base interactions energy: -89.565 where: short stacking energy: -59.039 Base-Backbone interact. energy: -0.343 local terms energy: -81.105603 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -135.767380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.767380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.767380 (E_RNA) where: Base-Base interactions energy: -63.676 where: short stacking energy: -46.029 Base-Backbone interact. energy: -0.063 local terms energy: -72.028656 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -128.129860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.129860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.129860 (E_RNA) where: Base-Base interactions energy: -45.314 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.833 local terms energy: -81.982728 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -135.866452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.866452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.866452 (E_RNA) where: Base-Base interactions energy: -42.749 where: short stacking energy: -40.470 Base-Backbone interact. energy: -0.156 local terms energy: -92.960690 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -5.232 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -486.230944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.230944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.230944 (E_RNA) where: Base-Base interactions energy: -330.899 where: short stacking energy: -137.651 Base-Backbone interact. energy: 0.050 local terms energy: -155.381158 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -46.948 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: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -421.688374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.688374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.688374 (E_RNA) where: Base-Base interactions energy: -287.853 where: short stacking energy: -121.714 Base-Backbone interact. energy: -0.219 local terms energy: -133.616171 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -384.745063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.745063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.745063 (E_RNA) where: Base-Base interactions energy: -251.180 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.277 local terms energy: -133.288790 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -32.175 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -380.622874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.622874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.622874 (E_RNA) where: Base-Base interactions energy: -247.906 where: short stacking energy: -112.316 Base-Backbone interact. energy: -1.480 local terms energy: -131.236878 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -34.942 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -383.533749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.533749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.533749 (E_RNA) where: Base-Base interactions energy: -259.151 where: short stacking energy: -110.331 Base-Backbone interact. energy: -0.443 local terms energy: -123.940081 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -358.461578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.461578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.461578 (E_RNA) where: Base-Base interactions energy: -225.853 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.310 local terms energy: -132.298128 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -152.070720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.070720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.070720 (E_RNA) where: Base-Base interactions energy: -53.905 where: short stacking energy: -47.180 Base-Backbone interact. energy: -1.203 local terms energy: -96.962328 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -142.645891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.645891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.645891 (E_RNA) where: Base-Base interactions energy: -61.013 where: short stacking energy: -53.480 Base-Backbone interact. energy: 0.038 local terms energy: -81.671123 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -20.260 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: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -143.967412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.967412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.967412 (E_RNA) where: Base-Base interactions energy: -56.314 where: short stacking energy: -49.323 Base-Backbone interact. energy: -0.115 local terms energy: -87.538071 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -8.441 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: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -129.757126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.757126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.757126 (E_RNA) where: Base-Base interactions energy: -42.348 where: short stacking energy: -30.824 Base-Backbone interact. energy: 1.139 local terms energy: -88.548106 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -490.872305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.872305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.872305 (E_RNA) where: Base-Base interactions energy: -330.660 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.057 local terms energy: -160.154947 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -414.652663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.652663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.652663 (E_RNA) where: Base-Base interactions energy: -281.833 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.182 local terms energy: -132.638424 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -389.540832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.540832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.540832 (E_RNA) where: Base-Base interactions energy: -259.878 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.386 local terms energy: -129.276708 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -384.666072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.666072 (E_RNA) where: Base-Base interactions energy: -250.367 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.323 local terms energy: -133.975996 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -386.587829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.587829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.587829 (E_RNA) where: Base-Base interactions energy: -259.280 where: short stacking energy: -97.980 Base-Backbone interact. energy: -0.882 local terms energy: -126.425855 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -337.604063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.604063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.604063 (E_RNA) where: Base-Base interactions energy: -208.455 where: short stacking energy: -97.152 Base-Backbone interact. energy: -0.309 local terms energy: -128.840102 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -158.580776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.580776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.580776 (E_RNA) where: Base-Base interactions energy: -52.196 where: short stacking energy: -31.301 Base-Backbone interact. energy: -1.690 local terms energy: -104.694702 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.182 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -140.603251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.603251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.603251 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -47.736 Base-Backbone interact. energy: -0.484 local terms energy: -91.470295 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -135.292025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.292025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.292025 (E_RNA) where: Base-Base interactions energy: -42.446 where: short stacking energy: -42.208 Base-Backbone interact. energy: 0.442 local terms energy: -93.288188 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.921 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: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -122.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.972962 (E_RNA) where: Base-Base interactions energy: -41.318 where: short stacking energy: -33.042 Base-Backbone interact. energy: -0.849 local terms energy: -80.806261 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: 0.724 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: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -477.123668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.123668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.123668 (E_RNA) where: Base-Base interactions energy: -316.769 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.017 local terms energy: -160.338354 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -394.313810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.313810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.313810 (E_RNA) where: Base-Base interactions energy: -252.196 where: short stacking energy: -121.663 Base-Backbone interact. energy: 0.351 local terms energy: -142.468952 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -419.744299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.744299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.744299 (E_RNA) where: Base-Base interactions energy: -277.169 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.385 local terms energy: -142.189870 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -425.642732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.642732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.642732 (E_RNA) where: Base-Base interactions energy: -304.695 where: short stacking energy: -110.261 Base-Backbone interact. energy: -1.426 local terms energy: -119.521825 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -30.794 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -386.039601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.039601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.039601 (E_RNA) where: Base-Base interactions energy: -262.605 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.007 local terms energy: -123.426855 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -381.381629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.381629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.381629 (E_RNA) where: Base-Base interactions energy: -246.062 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.152 local terms energy: -135.167737 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -170.389620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.389620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.389620 (E_RNA) where: Base-Base interactions energy: -86.189 where: short stacking energy: -57.050 Base-Backbone interact. energy: 0.923 local terms energy: -85.123703 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -9.172 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -139.146587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.146587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.146587 (E_RNA) where: Base-Base interactions energy: -43.845 where: short stacking energy: -39.327 Base-Backbone interact. energy: -0.335 local terms energy: -94.967309 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -135.818374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.818374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.818374 (E_RNA) where: Base-Base interactions energy: -52.079 where: short stacking energy: -34.733 Base-Backbone interact. energy: -0.334 local terms energy: -83.404623 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: 0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -127.959477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.959477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.959477 (E_RNA) where: Base-Base interactions energy: -41.268 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.474 local terms energy: -86.217081 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: 4.969 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -477.552944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.552944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.552944 (E_RNA) where: Base-Base interactions energy: -322.813 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.005 local terms energy: -154.735138 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -388.922413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.922413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.922413 (E_RNA) where: Base-Base interactions energy: -246.994 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.256 local terms energy: -141.672385 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -30.692 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: 98 Temperature: 1.000000 Total energy: -429.081012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.081012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.081012 (E_RNA) where: Base-Base interactions energy: -296.644 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.127 local terms energy: -132.309464 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -401.195959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.195959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.195959 (E_RNA) where: Base-Base interactions energy: -280.614 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.204 local terms energy: -120.377265 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -34.644 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -377.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.674712 (E_RNA) where: Base-Base interactions energy: -248.050 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.104 local terms energy: -129.520847 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -354.716006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.716006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.716006 (E_RNA) where: Base-Base interactions energy: -227.402 where: short stacking energy: -93.372 Base-Backbone interact. energy: -0.315 local terms energy: -126.998803 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -26.325 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -161.193300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.193300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.193300 (E_RNA) where: Base-Base interactions energy: -70.954 where: short stacking energy: -56.084 Base-Backbone interact. energy: 0.251 local terms energy: -90.490311 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -12.319 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -144.842274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.842274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.842274 (E_RNA) where: Base-Base interactions energy: -49.847 where: short stacking energy: -48.033 Base-Backbone interact. energy: -1.067 local terms energy: -93.927577 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -8.457 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -131.082958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.082958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.082958 (E_RNA) where: Base-Base interactions energy: -45.314 where: short stacking energy: -40.974 Base-Backbone interact. energy: 0.670 local terms energy: -86.438619 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: 3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -134.373815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.373815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.373815 (E_RNA) where: Base-Base interactions energy: -53.299 where: short stacking energy: -27.212 Base-Backbone interact. energy: 0.184 local terms energy: -81.258818 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -11.324 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -478.724675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.724675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.724675 (E_RNA) where: Base-Base interactions energy: -321.165 where: short stacking energy: -144.781 Base-Backbone interact. energy: -1.162 local terms energy: -156.397280 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -44.366 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: 99 Temperature: 0.950000 Total energy: -443.023537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.023537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.023537 (E_RNA) where: Base-Base interactions energy: -314.805 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.452 local terms energy: -127.766037 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -396.564393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.564393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.564393 (E_RNA) where: Base-Base interactions energy: -260.400 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.432 local terms energy: -135.731964 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -404.869889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.869889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.869889 (E_RNA) where: Base-Base interactions energy: -265.702 where: short stacking energy: -111.900 Base-Backbone interact. energy: -0.130 local terms energy: -139.037998 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -35.614 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -354.234484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.234484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.234484 (E_RNA) where: Base-Base interactions energy: -224.113 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.013 local terms energy: -130.108181 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -31.962 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -318.305511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.305511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.305511 (E_RNA) where: Base-Base interactions energy: -197.676 where: short stacking energy: -81.994 Base-Backbone interact. energy: -1.450 local terms energy: -119.180165 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -19.205 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -171.979544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.979544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.979544 (E_RNA) where: Base-Base interactions energy: -79.462 where: short stacking energy: -39.105 Base-Backbone interact. energy: 0.089 local terms energy: -92.606800 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -141.836805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.836805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.836805 (E_RNA) where: Base-Base interactions energy: -56.040 where: short stacking energy: -31.020 Base-Backbone interact. energy: -0.391 local terms energy: -85.405049 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -149.057511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.057511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.057511 (E_RNA) where: Base-Base interactions energy: -67.844 where: short stacking energy: -64.270 Base-Backbone interact. energy: 0.108 local terms energy: -81.321990 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -123.127170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.127170 (E_RNA) where: Base-Base interactions energy: -31.823 where: short stacking energy: -33.253 Base-Backbone interact. energy: -0.346 local terms energy: -90.958253 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -9.403 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -478.511407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.511407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.511407 (E_RNA) where: Base-Base interactions energy: -314.214 where: short stacking energy: -140.438 Base-Backbone interact. energy: -0.122 local terms energy: -164.175446 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -432.071597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.071597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.071597 (E_RNA) where: Base-Base interactions energy: -300.048 where: short stacking energy: -113.953 Base-Backbone interact. energy: 0.058 local terms energy: -132.080911 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -31.340 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: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -412.016969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.016969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.016969 (E_RNA) where: Base-Base interactions energy: -283.442 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.024 local terms energy: -128.551298 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -33.917 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -413.419062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.419062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.419062 (E_RNA) where: Base-Base interactions energy: -271.771 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.415 local terms energy: -141.233076 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -344.136897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.136897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.136897 (E_RNA) where: Base-Base interactions energy: -220.255 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.538 local terms energy: -123.343770 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -311.216162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.216162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.216162 (E_RNA) where: Base-Base interactions energy: -189.520 where: short stacking energy: -88.575 Base-Backbone interact. energy: -0.455 local terms energy: -121.241637 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -188.387677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.387677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.387677 (E_RNA) where: Base-Base interactions energy: -92.671 where: short stacking energy: -46.302 Base-Backbone interact. energy: -0.051 local terms energy: -95.665744 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -4.845 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -143.622506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.622506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.622506 (E_RNA) where: Base-Base interactions energy: -53.028 where: short stacking energy: -39.964 Base-Backbone interact. energy: -1.073 local terms energy: -89.521592 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -6.330 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -167.995625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.995625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.995625 (E_RNA) where: Base-Base interactions energy: -81.603 where: short stacking energy: -35.947 Base-Backbone interact. energy: -0.611 local terms energy: -85.781410 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -16.592 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: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -136.411157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.411157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.411157 (E_RNA) where: Base-Base interactions energy: -37.235 where: short stacking energy: -31.597 Base-Backbone interact. energy: -1.272 local terms energy: -97.904242 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -478.473198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473198 (E_RNA) where: Base-Base interactions energy: -322.673 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.389 local terms energy: -155.410796 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -436.757428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.757428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.757428 (E_RNA) where: Base-Base interactions energy: -296.171 where: short stacking energy: -116.828 Base-Backbone interact. energy: -1.903 local terms energy: -138.683715 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -36.712 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: 101 Temperature: 1.000000 Total energy: -367.789913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.789913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.789913 (E_RNA) where: Base-Base interactions energy: -246.095 where: short stacking energy: -105.430 Base-Backbone interact. energy: 0.888 local terms energy: -122.582761 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -427.135418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.135418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.135418 (E_RNA) where: Base-Base interactions energy: -280.223 where: short stacking energy: -114.479 Base-Backbone interact. energy: -0.104 local terms energy: -146.808423 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -390.064386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.064386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.064386 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -111.519 Base-Backbone interact. energy: -0.192 local terms energy: -141.392158 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -337.663442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.663442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.663442 (E_RNA) where: Base-Base interactions energy: -218.315 where: short stacking energy: -91.044 Base-Backbone interact. energy: -0.669 local terms energy: -118.679056 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -157.468590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.468590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.468590 (E_RNA) where: Base-Base interactions energy: -64.811 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.817 local terms energy: -91.840575 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -12.917 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -147.229785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.229785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.229785 (E_RNA) where: Base-Base interactions energy: -53.554 where: short stacking energy: -34.566 Base-Backbone interact. energy: -2.715 local terms energy: -90.959921 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.217 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -197.399579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.399579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.399579 (E_RNA) where: Base-Base interactions energy: -104.809 where: short stacking energy: -46.525 Base-Backbone interact. energy: -0.589 local terms energy: -92.001968 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -136.718038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.718038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.718038 (E_RNA) where: Base-Base interactions energy: -58.011 where: short stacking energy: -39.627 Base-Backbone interact. energy: 0.081 local terms energy: -78.787944 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: 4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -479.120554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.120554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.120554 (E_RNA) where: Base-Base interactions energy: -323.826 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.165 local terms energy: -155.129638 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.971 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: 102 Temperature: 0.950000 Total energy: -456.964606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.964606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.964606 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -115.914 Base-Backbone interact. energy: -0.310 local terms energy: -140.001416 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -36.944 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -438.531447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.531447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.531447 (E_RNA) where: Base-Base interactions energy: -298.176 where: short stacking energy: -127.281 Base-Backbone interact. energy: 0.350 local terms energy: -140.704742 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -367.782244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.782244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.782244 (E_RNA) where: Base-Base interactions energy: -242.571 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.706 local terms energy: -124.505191 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -379.203427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.203427 (E_RNA) where: Base-Base interactions energy: -254.209 where: short stacking energy: -122.129 Base-Backbone interact. energy: -0.025 local terms energy: -124.969569 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -335.242895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.242895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.242895 (E_RNA) where: Base-Base interactions energy: -198.833 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.022 local terms energy: -136.388099 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -163.597556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.597556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.597556 (E_RNA) where: Base-Base interactions energy: -70.998 where: short stacking energy: -44.234 Base-Backbone interact. energy: -0.272 local terms energy: -92.326733 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -15.324 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -150.396909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.396909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.396909 (E_RNA) where: Base-Base interactions energy: -64.090 where: short stacking energy: -55.666 Base-Backbone interact. energy: -0.505 local terms energy: -85.802457 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -130.002150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.002150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.002150 (E_RNA) where: Base-Base interactions energy: -35.327 where: short stacking energy: -34.312 Base-Backbone interact. energy: -1.028 local terms energy: -93.647702 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -125.726101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.726101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.726101 (E_RNA) where: Base-Base interactions energy: -44.213 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.704 local terms energy: -80.809620 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: 0.991 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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -475.989896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.989896 (E_RNA) where: Base-Base interactions energy: -318.374 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.014 local terms energy: -157.602485 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -429.776748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.776748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.776748 (E_RNA) where: Base-Base interactions energy: -278.233 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.424 local terms energy: -151.119003 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -34.450 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -429.456362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.456362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.456362 (E_RNA) where: Base-Base interactions energy: -295.707 where: short stacking energy: -115.454 Base-Backbone interact. energy: 2.467 local terms energy: -136.215779 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -34.509 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -386.119845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.119845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.119845 (E_RNA) where: Base-Base interactions energy: -247.874 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.002 local terms energy: -138.244083 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -369.570194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.570194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.570194 (E_RNA) where: Base-Base interactions energy: -245.541 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.846 local terms energy: -123.183325 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -324.693860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.693860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.693860 (E_RNA) where: Base-Base interactions energy: -206.970 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.873 local terms energy: -116.850242 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -171.671546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.671546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.671546 (E_RNA) where: Base-Base interactions energy: -71.358 where: short stacking energy: -51.880 Base-Backbone interact. energy: -0.651 local terms energy: -99.662524 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -9.534 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -148.466994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.466994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.466994 (E_RNA) where: Base-Base interactions energy: -47.219 where: short stacking energy: -33.751 Base-Backbone interact. energy: -0.426 local terms energy: -100.822519 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -12.294 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: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -140.959030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.959030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.959030 (E_RNA) where: Base-Base interactions energy: -45.694 where: short stacking energy: -36.282 Base-Backbone interact. energy: -0.734 local terms energy: -94.530489 where: bonds (distance) C4'-P energy: -10.125 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -10.266 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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -157.961685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.961685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.961685 (E_RNA) where: Base-Base interactions energy: -54.882 where: short stacking energy: -43.255 Base-Backbone interact. energy: -1.769 local terms energy: -101.310959 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -474.622793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.622793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622793 (E_RNA) where: Base-Base interactions energy: -312.458 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.634 local terms energy: -161.530643 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -420.807104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.807104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.807104 (E_RNA) where: Base-Base interactions energy: -287.114 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.242 local terms energy: -133.450617 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -412.052176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.052176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.052176 (E_RNA) where: Base-Base interactions energy: -282.117 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.089 local terms energy: -129.846416 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -414.865292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.865292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.865292 (E_RNA) where: Base-Base interactions energy: -264.387 where: short stacking energy: -128.911 Base-Backbone interact. energy: -0.020 local terms energy: -150.458316 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -378.566872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.566872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.566872 (E_RNA) where: Base-Base interactions energy: -252.707 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.898 local terms energy: -124.961836 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -314.018262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.018262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.018262 (E_RNA) where: Base-Base interactions energy: -187.834 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.442 local terms energy: -125.742348 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -199.737312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.737312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.737312 (E_RNA) where: Base-Base interactions energy: -101.458 where: short stacking energy: -68.306 Base-Backbone interact. energy: 1.000 local terms energy: -99.278907 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -154.451527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.451527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.451527 (E_RNA) where: Base-Base interactions energy: -74.613 where: short stacking energy: -45.614 Base-Backbone interact. energy: -0.808 local terms energy: -79.030304 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -10.950 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -132.886768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.886768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.886768 (E_RNA) where: Base-Base interactions energy: -58.936 where: short stacking energy: -47.380 Base-Backbone interact. energy: -0.702 local terms energy: -73.248624 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: 4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -121.808083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.808083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.808083 (E_RNA) where: Base-Base interactions energy: -33.888 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.983 local terms energy: -86.937193 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -476.757851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.757851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.757851 (E_RNA) where: Base-Base interactions energy: -318.830 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.488 local terms energy: -157.440114 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -421.804054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.804054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.804054 (E_RNA) where: Base-Base interactions energy: -291.797 where: short stacking energy: -110.325 Base-Backbone interact. energy: -1.037 local terms energy: -128.970229 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -432.786280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.786280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.786280 (E_RNA) where: Base-Base interactions energy: -292.617 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.383 local terms energy: -139.785618 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -395.524957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.524957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.524957 (E_RNA) where: Base-Base interactions energy: -269.092 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.482 local terms energy: -125.950794 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -34.041 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -378.317055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.317055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.317055 (E_RNA) where: Base-Base interactions energy: -255.720 where: short stacking energy: -107.228 Base-Backbone interact. energy: 0.246 local terms energy: -122.843535 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -324.114157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.114157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.114157 (E_RNA) where: Base-Base interactions energy: -209.107 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.536 local terms energy: -114.471541 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -202.301697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.301697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.301697 (E_RNA) where: Base-Base interactions energy: -93.444 where: short stacking energy: -56.131 Base-Backbone interact. energy: -0.208 local terms energy: -108.649684 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -142.772667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.772667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.772667 (E_RNA) where: Base-Base interactions energy: -52.467 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.386 local terms energy: -89.919686 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -138.403170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.403170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.403170 (E_RNA) where: Base-Base interactions energy: -49.398 where: short stacking energy: -41.592 Base-Backbone interact. energy: 1.177 local terms energy: -90.182077 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -15.081 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: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -134.220294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.220294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.220294 (E_RNA) where: Base-Base interactions energy: -46.604 where: short stacking energy: -40.671 Base-Backbone interact. energy: 0.960 local terms energy: -88.575850 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -7.379 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -474.768358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.768358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.768358 (E_RNA) where: Base-Base interactions energy: -315.819 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.016 local terms energy: -158.933326 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -446.151170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.151170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.151170 (E_RNA) where: Base-Base interactions energy: -292.553 where: short stacking energy: -111.842 Base-Backbone interact. energy: -0.647 local terms energy: -152.952040 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -431.272727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.272727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.272727 (E_RNA) where: Base-Base interactions energy: -290.335 where: short stacking energy: -118.574 Base-Backbone interact. energy: 0.742 local terms energy: -141.679270 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -39.436 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -368.892465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.892465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.892465 (E_RNA) where: Base-Base interactions energy: -240.146 where: short stacking energy: -109.459 Base-Backbone interact. energy: -0.126 local terms energy: -128.621007 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -389.370164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.370164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.370164 (E_RNA) where: Base-Base interactions energy: -247.420 where: short stacking energy: -128.208 Base-Backbone interact. energy: -0.819 local terms energy: -141.131937 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -40.219 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -322.866179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.866179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.866179 (E_RNA) where: Base-Base interactions energy: -198.291 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.658 local terms energy: -123.917181 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -177.866910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.866910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.866910 (E_RNA) where: Base-Base interactions energy: -84.898 where: short stacking energy: -55.460 Base-Backbone interact. energy: -0.068 local terms energy: -92.901415 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -9.151 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -186.567842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.567842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.567842 (E_RNA) where: Base-Base interactions energy: -84.911 where: short stacking energy: -54.175 Base-Backbone interact. energy: -1.499 local terms energy: -100.157985 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -125.595969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.595969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.595969 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -38.859 Base-Backbone interact. energy: 1.742 local terms energy: -85.515370 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: 3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -127.091678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.091678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.091678 (E_RNA) where: Base-Base interactions energy: -45.176 where: short stacking energy: -35.654 Base-Backbone interact. energy: 2.077 local terms energy: -83.992640 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -477.523515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.523515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.523515 (E_RNA) where: Base-Base interactions energy: -329.228 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.034 local terms energy: -148.261191 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -42.022 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -429.458178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.458178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.458178 (E_RNA) where: Base-Base interactions energy: -283.893 where: short stacking energy: -121.783 Base-Backbone interact. energy: -1.018 local terms energy: -144.547231 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -428.146491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.146491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.146491 (E_RNA) where: Base-Base interactions energy: -283.335 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.189 local terms energy: -144.622954 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -390.003080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.003080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.003080 (E_RNA) where: Base-Base interactions energy: -249.206 where: short stacking energy: -124.791 Base-Backbone interact. energy: 0.563 local terms energy: -141.360101 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -362.659714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.659714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.659714 (E_RNA) where: Base-Base interactions energy: -231.384 where: short stacking energy: -104.980 Base-Backbone interact. energy: -0.535 local terms energy: -130.740279 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -33.780 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -305.192426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.192426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.192426 (E_RNA) where: Base-Base interactions energy: -196.877 where: short stacking energy: -77.996 Base-Backbone interact. energy: -2.138 local terms energy: -106.177899 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -16.149 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -158.107353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.107353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.107353 (E_RNA) where: Base-Base interactions energy: -62.158 where: short stacking energy: -45.996 Base-Backbone interact. energy: -0.295 local terms energy: -95.654095 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -147.070217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.070217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.070217 (E_RNA) where: Base-Base interactions energy: -45.673 where: short stacking energy: -38.377 Base-Backbone interact. energy: -1.472 local terms energy: -99.925498 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -10.152 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -137.607959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.607959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.607959 (E_RNA) where: Base-Base interactions energy: -46.991 where: short stacking energy: -26.080 Base-Backbone interact. energy: 0.839 local terms energy: -91.456276 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -131.283577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.283577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.283577 (E_RNA) where: Base-Base interactions energy: -46.195 where: short stacking energy: -34.591 Base-Backbone interact. energy: -0.512 local terms energy: -84.575933 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -0.620 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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -474.486208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.486208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.486208 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -148.716 Base-Backbone interact. energy: 3.524 local terms energy: -155.317639 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -444.460087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.460087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.460087 (E_RNA) where: Base-Base interactions energy: -302.621 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.186 local terms energy: -141.653170 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -426.138390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.138390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.138390 (E_RNA) where: Base-Base interactions energy: -283.334 where: short stacking energy: -118.431 Base-Backbone interact. energy: 0.825 local terms energy: -143.628784 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.436 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: 108 Temperature: 1.050000 Total energy: -392.244226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.244226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.244226 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -108.649 Base-Backbone interact. energy: -0.109 local terms energy: -140.504704 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -38.398 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -351.648507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.648507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.648507 (E_RNA) where: Base-Base interactions energy: -233.131 where: short stacking energy: -100.785 Base-Backbone interact. energy: -1.201 local terms energy: -117.316816 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -320.704607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.704607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.704607 (E_RNA) where: Base-Base interactions energy: -212.567 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.172 local terms energy: -107.965706 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -143.114484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.114484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.114484 (E_RNA) where: Base-Base interactions energy: -54.257 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.684 local terms energy: -88.172927 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -159.100292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.100292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.100292 (E_RNA) where: Base-Base interactions energy: -70.381 where: short stacking energy: -35.620 Base-Backbone interact. energy: -0.147 local terms energy: -88.572445 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -8.718 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -139.030177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.030177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.030177 (E_RNA) where: Base-Base interactions energy: -39.273 where: short stacking energy: -35.162 Base-Backbone interact. energy: 1.064 local terms energy: -100.820890 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -126.531917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.531917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.531917 (E_RNA) where: Base-Base interactions energy: -54.892 where: short stacking energy: -15.919 Base-Backbone interact. energy: 1.918 local terms energy: -73.558247 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: 8.311 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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -474.883572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.883572 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.153 local terms energy: -156.748476 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -432.391821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.391821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.391821 (E_RNA) where: Base-Base interactions energy: -292.025 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.571 local terms energy: -139.795891 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -441.466722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.466722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.466722 (E_RNA) where: Base-Base interactions energy: -292.643 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.899 local terms energy: -147.924584 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -364.265059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.265059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.265059 (E_RNA) where: Base-Base interactions energy: -235.522 where: short stacking energy: -103.715 Base-Backbone interact. energy: 0.617 local terms energy: -129.359951 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -33.053 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -375.018937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.018937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.018937 (E_RNA) where: Base-Base interactions energy: -247.784 where: short stacking energy: -125.209 Base-Backbone interact. energy: 1.243 local terms energy: -128.477689 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -344.860176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.860176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.860176 (E_RNA) where: Base-Base interactions energy: -229.149 where: short stacking energy: -99.293 Base-Backbone interact. energy: -0.234 local terms energy: -115.476420 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -172.794085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.794085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.794085 (E_RNA) where: Base-Base interactions energy: -72.230 where: short stacking energy: -44.384 Base-Backbone interact. energy: 1.085 local terms energy: -101.649075 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -138.989165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.989165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.989165 (E_RNA) where: Base-Base interactions energy: -52.465 where: short stacking energy: -41.971 Base-Backbone interact. energy: -0.554 local terms energy: -85.970464 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -8.216 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -146.196947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.196947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.196947 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -46.841 Base-Backbone interact. energy: -0.410 local terms energy: -92.303629 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -162.052149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.052149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.052149 (E_RNA) where: Base-Base interactions energy: -87.413 where: short stacking energy: -46.285 Base-Backbone interact. energy: -1.143 local terms energy: -73.496195 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -471.392731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.392731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.392731 (E_RNA) where: Base-Base interactions energy: -323.499 where: short stacking energy: -141.359 Base-Backbone interact. energy: 0.448 local terms energy: -148.341395 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -46.087 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -427.744103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.744103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.744103 (E_RNA) where: Base-Base interactions energy: -298.245 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.290 local terms energy: -129.209397 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -437.027440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.027440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.027440 (E_RNA) where: Base-Base interactions energy: -298.886 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.933 local terms energy: -137.207903 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -352.139679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.139679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.139679 (E_RNA) where: Base-Base interactions energy: -229.982 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.258 local terms energy: -121.900064 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -340.956688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.956688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956688 (E_RNA) where: Base-Base interactions energy: -208.301 where: short stacking energy: -90.669 Base-Backbone interact. energy: -1.179 local terms energy: -131.475835 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -26.887 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -357.958541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.958541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.958541 (E_RNA) where: Base-Base interactions energy: -225.905 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.123 local terms energy: -131.930036 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -35.446 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: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -158.488119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.488119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.488119 (E_RNA) where: Base-Base interactions energy: -60.342 where: short stacking energy: -60.342 Base-Backbone interact. energy: -0.260 local terms energy: -97.886584 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -4.903 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: 110 Temperature: 1.250000 Total energy: -136.354879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.354879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.354879 (E_RNA) where: Base-Base interactions energy: -52.105 where: short stacking energy: -45.094 Base-Backbone interact. energy: -0.170 local terms energy: -84.080307 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -147.172076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.172076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.172076 (E_RNA) where: Base-Base interactions energy: -53.289 where: short stacking energy: -38.810 Base-Backbone interact. energy: -0.927 local terms energy: -92.956343 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -131.924561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.924561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.924561 (E_RNA) where: Base-Base interactions energy: -35.532 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.386 local terms energy: -96.006553 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -468.489656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.489656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.489656 (E_RNA) where: Base-Base interactions energy: -306.757 where: short stacking energy: -146.531 Base-Backbone interact. energy: 0.650 local terms energy: -162.382535 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -427.216603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.216603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.216603 (E_RNA) where: Base-Base interactions energy: -281.611 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.414 local terms energy: -145.192029 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -427.487436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.487436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.487436 (E_RNA) where: Base-Base interactions energy: -285.484 where: short stacking energy: -123.218 Base-Backbone interact. energy: -1.190 local terms energy: -140.813308 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -372.460409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.460409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.460409 (E_RNA) where: Base-Base interactions energy: -234.223 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.314 local terms energy: -137.922979 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -380.250974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.250974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.250974 (E_RNA) where: Base-Base interactions energy: -249.684 where: short stacking energy: -103.830 Base-Backbone interact. energy: 0.693 local terms energy: -131.259927 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -33.584 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -370.270015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.270015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.270015 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -107.389 Base-Backbone interact. energy: -0.247 local terms energy: -128.124555 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -157.794406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.794406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.794406 (E_RNA) where: Base-Base interactions energy: -71.230 where: short stacking energy: -54.294 Base-Backbone interact. energy: -0.455 local terms energy: -86.109008 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -8.449 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -143.989400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.989400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.989400 (E_RNA) where: Base-Base interactions energy: -61.427 where: short stacking energy: -34.184 Base-Backbone interact. energy: -1.313 local terms energy: -81.249447 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -4.756 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: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -139.717673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.717673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.717673 (E_RNA) where: Base-Base interactions energy: -48.509 where: short stacking energy: -43.668 Base-Backbone interact. energy: -0.364 local terms energy: -90.843987 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -14.059 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -123.940659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.940659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.940659 (E_RNA) where: Base-Base interactions energy: -48.484 where: short stacking energy: -36.498 Base-Backbone interact. energy: 1.065 local terms energy: -76.521107 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -478.948902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.948902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.948902 (E_RNA) where: Base-Base interactions energy: -321.634 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.004 local terms energy: -157.311314 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -443.455372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.455372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.455372 (E_RNA) where: Base-Base interactions energy: -304.278 where: short stacking energy: -124.853 Base-Backbone interact. energy: 0.889 local terms energy: -140.066758 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -426.027886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.027886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.027886 (E_RNA) where: Base-Base interactions energy: -294.871 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.075 local terms energy: -131.082392 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -391.116428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.116428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.116428 (E_RNA) where: Base-Base interactions energy: -253.660 where: short stacking energy: -99.115 Base-Backbone interact. energy: -1.192 local terms energy: -136.263910 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -372.818839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.818839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.818839 (E_RNA) where: Base-Base interactions energy: -237.369 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.504 local terms energy: -134.945917 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -364.121004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.121004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.121004 (E_RNA) where: Base-Base interactions energy: -232.472 where: short stacking energy: -103.317 Base-Backbone interact. energy: -0.080 local terms energy: -131.568589 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -159.034463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.034463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.034463 (E_RNA) where: Base-Base interactions energy: -69.096 where: short stacking energy: -52.655 Base-Backbone interact. energy: -0.253 local terms energy: -89.685999 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -2.388 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -149.837978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.837978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.837978 (E_RNA) where: Base-Base interactions energy: -61.616 where: short stacking energy: -46.720 Base-Backbone interact. energy: -1.238 local terms energy: -86.984210 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.949 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -137.007878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.007878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.007878 (E_RNA) where: Base-Base interactions energy: -60.579 where: short stacking energy: -39.353 Base-Backbone interact. energy: -0.742 local terms energy: -75.686820 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: 3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -124.561636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.561636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.561636 (E_RNA) where: Base-Base interactions energy: -45.408 where: short stacking energy: -41.338 Base-Backbone interact. energy: 0.499 local terms energy: -79.653270 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -472.642340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.642340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.642340 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.152 local terms energy: -153.462100 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -445.708962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.708962 (E_RNA) where: Base-Base interactions energy: -297.834 where: short stacking energy: -127.281 Base-Backbone interact. energy: 1.046 local terms energy: -148.921192 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -39.340 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -436.908575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.908575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.908575 (E_RNA) where: Base-Base interactions energy: -306.146 where: short stacking energy: -106.411 Base-Backbone interact. energy: -0.388 local terms energy: -130.373784 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -34.214 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -396.305140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.305140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305140 (E_RNA) where: Base-Base interactions energy: -257.295 where: short stacking energy: -102.364 Base-Backbone interact. energy: -0.286 local terms energy: -138.723709 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -357.543914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.543914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.543914 (E_RNA) where: Base-Base interactions energy: -226.970 where: short stacking energy: -96.594 Base-Backbone interact. energy: 1.793 local terms energy: -132.366660 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -31.253 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -371.588231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.588231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.588231 (E_RNA) where: Base-Base interactions energy: -237.858 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.022 local terms energy: -133.708369 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -158.352379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.352379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.352379 (E_RNA) where: Base-Base interactions energy: -48.822 where: short stacking energy: -39.526 Base-Backbone interact. energy: -1.633 local terms energy: -107.896764 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.543 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -139.471021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.471021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.471021 (E_RNA) where: Base-Base interactions energy: -59.189 where: short stacking energy: -36.036 Base-Backbone interact. energy: 5.589 local terms energy: -85.870884 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -157.215659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.215659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.215659 (E_RNA) where: Base-Base interactions energy: -55.729 where: short stacking energy: -50.189 Base-Backbone interact. energy: -0.073 local terms energy: -101.413453 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -124.454833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.454833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.454833 (E_RNA) where: Base-Base interactions energy: -39.127 where: short stacking energy: -28.470 Base-Backbone interact. energy: -0.868 local terms energy: -84.460575 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -477.976040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.976040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.976040 (E_RNA) where: Base-Base interactions energy: -324.639 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.037 local terms energy: -153.299913 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -438.576645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.576645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.576645 (E_RNA) where: Base-Base interactions energy: -298.478 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.001 local terms energy: -140.097752 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -450.230288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.230288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.230288 (E_RNA) where: Base-Base interactions energy: -302.944 where: short stacking energy: -111.401 Base-Backbone interact. energy: -0.253 local terms energy: -147.033595 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -33.940 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -389.451493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.451493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.451493 (E_RNA) where: Base-Base interactions energy: -261.816 where: short stacking energy: -111.529 Base-Backbone interact. energy: 0.501 local terms energy: -128.136989 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -30.922 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -387.961444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.961444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.961444 (E_RNA) where: Base-Base interactions energy: -248.596 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.115 local terms energy: -139.250488 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -352.562782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.562782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.562782 (E_RNA) where: Base-Base interactions energy: -232.236 where: short stacking energy: -98.156 Base-Backbone interact. energy: 0.719 local terms energy: -121.045596 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -27.194 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: 114 Temperature: 1.200000 Total energy: -152.299178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.299178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.299178 (E_RNA) where: Base-Base interactions energy: -67.050 where: short stacking energy: -43.428 Base-Backbone interact. energy: -0.498 local terms energy: -84.750780 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -152.340242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.340242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.340242 (E_RNA) where: Base-Base interactions energy: -62.317 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.677 local terms energy: -89.345908 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -7.312 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -141.054613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.054613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.054613 (E_RNA) where: Base-Base interactions energy: -52.973 where: short stacking energy: -38.140 Base-Backbone interact. energy: -1.087 local terms energy: -86.994117 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -3.791 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -125.665793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.665793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.665793 (E_RNA) where: Base-Base interactions energy: -54.855 where: short stacking energy: -25.127 Base-Backbone interact. energy: -0.667 local terms energy: -70.143589 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: 7.011 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: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -474.720370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.720370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.720370 (E_RNA) where: Base-Base interactions energy: -318.172 where: short stacking energy: -136.735 Base-Backbone interact. energy: -0.701 local terms energy: -155.847186 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -41.346 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -448.335348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.335348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.335348 (E_RNA) where: Base-Base interactions energy: -302.223 where: short stacking energy: -122.777 Base-Backbone interact. energy: -0.482 local terms energy: -145.629787 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -418.748618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.748618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.748618 (E_RNA) where: Base-Base interactions energy: -281.192 where: short stacking energy: -115.868 Base-Backbone interact. energy: -0.469 local terms energy: -137.087884 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -39.071 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: 115 Temperature: 1.050000 Total energy: -371.838645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.838645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.838645 (E_RNA) where: Base-Base interactions energy: -232.749 where: short stacking energy: -113.145 Base-Backbone interact. energy: 0.139 local terms energy: -139.229028 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -376.962542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.962542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.962542 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -99.848 Base-Backbone interact. energy: -0.022 local terms energy: -131.831989 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -27.106 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -355.098487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.098487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.098487 (E_RNA) where: Base-Base interactions energy: -239.280 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.119 local terms energy: -115.698875 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -27.786 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -182.290673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.290673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.290673 (E_RNA) where: Base-Base interactions energy: -91.825 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.240 local terms energy: -90.225519 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -144.371031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.371031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.371031 (E_RNA) where: Base-Base interactions energy: -59.090 where: short stacking energy: -31.987 Base-Backbone interact. energy: -0.960 local terms energy: -84.320892 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -148.898988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.898988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.898988 (E_RNA) where: Base-Base interactions energy: -62.256 where: short stacking energy: -35.430 Base-Backbone interact. energy: -0.639 local terms energy: -86.003689 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: 2.018 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -155.273929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.273929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.273929 (E_RNA) where: Base-Base interactions energy: -69.593 where: short stacking energy: -42.979 Base-Backbone interact. energy: -0.116 local terms energy: -85.565071 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -11.982 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -470.077752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.077752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.077752 (E_RNA) where: Base-Base interactions energy: -318.504 where: short stacking energy: -136.222 Base-Backbone interact. energy: -1.025 local terms energy: -150.548481 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -434.296157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.296157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.296157 (E_RNA) where: Base-Base interactions energy: -296.400 where: short stacking energy: -115.933 Base-Backbone interact. energy: -1.220 local terms energy: -136.675981 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -35.910 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: 116 Temperature: 1.000000 Total energy: -412.846051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.846051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.846051 (E_RNA) where: Base-Base interactions energy: -284.765 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.524 local terms energy: -127.557077 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -380.251087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.251087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.251087 (E_RNA) where: Base-Base interactions energy: -242.583 where: short stacking energy: -116.017 Base-Backbone interact. energy: -0.725 local terms energy: -136.942514 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -367.148157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.148157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.148157 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -101.689 Base-Backbone interact. energy: -1.140 local terms energy: -131.802875 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -28.530 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -346.910262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.910262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.910262 (E_RNA) where: Base-Base interactions energy: -226.124 where: short stacking energy: -102.991 Base-Backbone interact. energy: 1.875 local terms energy: -122.661052 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -31.346 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -208.103262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.103262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.103262 (E_RNA) where: Base-Base interactions energy: -127.466 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.225 local terms energy: -80.412232 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -178.340316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.340316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.340316 (E_RNA) where: Base-Base interactions energy: -91.769 where: short stacking energy: -57.134 Base-Backbone interact. energy: -0.202 local terms energy: -86.369084 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -12.810 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: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -144.727334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.727334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.727334 (E_RNA) where: Base-Base interactions energy: -61.574 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.577 local terms energy: -82.576574 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -18.136 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -126.296587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.296587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.296587 (E_RNA) where: Base-Base interactions energy: -39.619 where: short stacking energy: -36.621 Base-Backbone interact. energy: -0.258 local terms energy: -86.419811 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -0.573 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: 117 Temperature: 0.900000 Total energy: -493.105940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.105940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.105940 (E_RNA) where: Base-Base interactions energy: -334.605 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.723 local terms energy: -157.777751 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -432.926208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.926208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.926208 (E_RNA) where: Base-Base interactions energy: -294.543 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.162 local terms energy: -138.221377 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -38.240 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -436.251217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.251217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.251217 (E_RNA) where: Base-Base interactions energy: -289.536 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.853 local terms energy: -145.861538 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -37.272 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: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -389.050850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.050850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.050850 (E_RNA) where: Base-Base interactions energy: -251.079 where: short stacking energy: -120.248 Base-Backbone interact. energy: -0.103 local terms energy: -137.868127 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -38.254 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -382.803398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.803398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.803398 (E_RNA) where: Base-Base interactions energy: -256.915 where: short stacking energy: -118.280 Base-Backbone interact. energy: 0.648 local terms energy: -126.536157 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -33.592 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -329.274949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.274949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.274949 (E_RNA) where: Base-Base interactions energy: -221.406 where: short stacking energy: -93.121 Base-Backbone interact. energy: -0.455 local terms energy: -107.414620 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -22.679 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -226.194638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.194638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.194638 (E_RNA) where: Base-Base interactions energy: -126.960 where: short stacking energy: -48.443 Base-Backbone interact. energy: 1.047 local terms energy: -100.281856 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -197.129667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.129667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.129667 (E_RNA) where: Base-Base interactions energy: -100.661 where: short stacking energy: -53.241 Base-Backbone interact. energy: 0.894 local terms energy: -97.362878 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.544 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -135.702084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.702084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.702084 (E_RNA) where: Base-Base interactions energy: -51.992 where: short stacking energy: -39.072 Base-Backbone interact. energy: -1.435 local terms energy: -82.275250 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -2.722 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: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -122.044559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.044559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.044559 (E_RNA) where: Base-Base interactions energy: -33.780 where: short stacking energy: -31.156 Base-Backbone interact. energy: -0.799 local terms energy: -87.465513 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -474.827053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.827053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.827053 (E_RNA) where: Base-Base interactions energy: -318.776 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.379 local terms energy: -155.672098 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -435.524436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.524436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.524436 (E_RNA) where: Base-Base interactions energy: -289.358 where: short stacking energy: -103.506 Base-Backbone interact. energy: -1.304 local terms energy: -144.862610 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -426.705487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.705487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.705487 (E_RNA) where: Base-Base interactions energy: -279.844 where: short stacking energy: -120.389 Base-Backbone interact. energy: -0.226 local terms energy: -146.635606 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -34.029 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: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -416.070644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.070644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.070644 (E_RNA) where: Base-Base interactions energy: -265.019 where: short stacking energy: -130.487 Base-Backbone interact. energy: -0.020 local terms energy: -151.031160 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -360.346471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.346471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.346471 (E_RNA) where: Base-Base interactions energy: -232.436 where: short stacking energy: -89.638 Base-Backbone interact. energy: 0.372 local terms energy: -128.282171 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -332.052084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.052084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.052084 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.157 local terms energy: -110.435134 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -212.934261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.934261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.934261 (E_RNA) where: Base-Base interactions energy: -109.821 where: short stacking energy: -67.365 Base-Backbone interact. energy: 0.632 local terms energy: -103.745283 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -12.135 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -182.681951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.681951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.681951 (E_RNA) where: Base-Base interactions energy: -82.943 where: short stacking energy: -40.086 Base-Backbone interact. energy: -0.850 local terms energy: -98.888357 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.973 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -134.610564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.610564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.610564 (E_RNA) where: Base-Base interactions energy: -55.315 where: short stacking energy: -33.329 Base-Backbone interact. energy: 0.847 local terms energy: -80.142740 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -133.929071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.929071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.929071 (E_RNA) where: Base-Base interactions energy: -38.510 where: short stacking energy: -32.973 Base-Backbone interact. energy: -1.155 local terms energy: -94.264122 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: 2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -476.628137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.628137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.628137 (E_RNA) where: Base-Base interactions energy: -321.591 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.089 local terms energy: -154.948308 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -439.255085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.255085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.255085 (E_RNA) where: Base-Base interactions energy: -294.215 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.114 local terms energy: -144.926336 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -421.473699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.473699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.473699 (E_RNA) where: Base-Base interactions energy: -288.437 where: short stacking energy: -112.048 Base-Backbone interact. energy: -1.095 local terms energy: -131.941730 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -383.922548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.922548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.922548 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -119.839 Base-Backbone interact. energy: -0.303 local terms energy: -132.789177 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -30.939 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: 119 Temperature: 1.100000 Total energy: -363.058240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.058240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.058240 (E_RNA) where: Base-Base interactions energy: -226.794 where: short stacking energy: -97.047 Base-Backbone interact. energy: -1.747 local terms energy: -134.516637 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -312.942333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.942333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.942333 (E_RNA) where: Base-Base interactions energy: -200.175 where: short stacking energy: -87.179 Base-Backbone interact. energy: -0.283 local terms energy: -112.484110 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -23.004 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: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -205.569553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.569553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.569553 (E_RNA) where: Base-Base interactions energy: -102.110 where: short stacking energy: -59.993 Base-Backbone interact. energy: 0.156 local terms energy: -103.615394 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -140.004842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.004842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.004842 (E_RNA) where: Base-Base interactions energy: -52.808 where: short stacking energy: -34.681 Base-Backbone interact. energy: 1.993 local terms energy: -89.190129 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: 5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -141.899783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.899783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.899783 (E_RNA) where: Base-Base interactions energy: -45.914 where: short stacking energy: -41.921 Base-Backbone interact. energy: -1.052 local terms energy: -94.933306 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -11.469 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -139.190492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.190492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.190492 (E_RNA) where: Base-Base interactions energy: -46.634 where: short stacking energy: -41.227 Base-Backbone interact. energy: -0.323 local terms energy: -92.233855 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -10.193 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: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -481.022840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.022840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.022840 (E_RNA) where: Base-Base interactions energy: -318.997 where: short stacking energy: -145.415 Base-Backbone interact. energy: -1.260 local terms energy: -160.766552 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -430.747884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.747884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.747884 (E_RNA) where: Base-Base interactions energy: -291.919 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.203 local terms energy: -138.625612 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -33.198 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -437.354262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.354262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.354262 (E_RNA) where: Base-Base interactions energy: -302.153 where: short stacking energy: -117.570 Base-Backbone interact. energy: -0.709 local terms energy: -134.493156 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -35.388 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: 120 Temperature: 1.050000 Total energy: -394.280934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.280934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.280934 (E_RNA) where: Base-Base interactions energy: -262.085 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.015 local terms energy: -132.181790 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -375.751163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.751163 (E_RNA) where: Base-Base interactions energy: -245.670 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.661 local terms energy: -129.420684 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -351.089792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.089792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.089792 (E_RNA) where: Base-Base interactions energy: -232.084 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.120 local terms energy: -118.886160 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -190.801200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.801200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.801200 (E_RNA) where: Base-Base interactions energy: -97.996 where: short stacking energy: -52.440 Base-Backbone interact. energy: 2.022 local terms energy: -94.826736 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -130.687902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.687902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.687902 (E_RNA) where: Base-Base interactions energy: -49.304 where: short stacking energy: -31.997 Base-Backbone interact. energy: -0.962 local terms energy: -80.421902 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -160.977746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.977746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.977746 (E_RNA) where: Base-Base interactions energy: -69.840 where: short stacking energy: -30.402 Base-Backbone interact. energy: -1.168 local terms energy: -89.969139 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -128.085338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.085338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.085338 (E_RNA) where: Base-Base interactions energy: -49.798 where: short stacking energy: -36.839 Base-Backbone interact. energy: -0.208 local terms energy: -78.079539 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -2.128 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -468.217554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.217554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.217554 (E_RNA) where: Base-Base interactions energy: -312.722 where: short stacking energy: -138.644 Base-Backbone interact. energy: -0.731 local terms energy: -154.764702 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -47.555 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -434.530293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.530293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.530293 (E_RNA) where: Base-Base interactions energy: -295.083 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.207 local terms energy: -139.239516 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -37.611 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -427.733953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.733953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.733953 (E_RNA) where: Base-Base interactions energy: -288.076 where: short stacking energy: -109.702 Base-Backbone interact. energy: 1.790 local terms energy: -141.448170 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -39.630 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -381.996215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.996215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.996215 (E_RNA) where: Base-Base interactions energy: -246.778 where: short stacking energy: -110.286 Base-Backbone interact. energy: 0.088 local terms energy: -135.306040 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -382.045238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.045238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.045238 (E_RNA) where: Base-Base interactions energy: -241.021 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.655 local terms energy: -140.368974 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -29.586 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -346.560712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.560712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.560712 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -79.011 Base-Backbone interact. energy: -1.413 local terms energy: -111.905053 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.238 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -236.470894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.470894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.470894 (E_RNA) where: Base-Base interactions energy: -146.517 where: short stacking energy: -84.457 Base-Backbone interact. energy: -0.316 local terms energy: -89.637772 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -159.032349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.032349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.032349 (E_RNA) where: Base-Base interactions energy: -84.143 where: short stacking energy: -37.923 Base-Backbone interact. energy: -0.557 local terms energy: -74.332297 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -137.637892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.637892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.637892 (E_RNA) where: Base-Base interactions energy: -43.810 where: short stacking energy: -41.997 Base-Backbone interact. energy: -0.329 local terms energy: -93.499137 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -121.294639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.294639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.294639 (E_RNA) where: Base-Base interactions energy: -45.320 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.439 local terms energy: -75.535415 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: 1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -471.765175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.765175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.765175 (E_RNA) where: Base-Base interactions energy: -308.177 where: short stacking energy: -136.731 Base-Backbone interact. energy: -0.033 local terms energy: -163.555229 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -447.947983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.947983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.947983 (E_RNA) where: Base-Base interactions energy: -308.071 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.268 local terms energy: -139.609228 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -431.937456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.937456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.937456 (E_RNA) where: Base-Base interactions energy: -297.185 where: short stacking energy: -112.442 Base-Backbone interact. energy: -1.054 local terms energy: -133.698648 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -385.096174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.096174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.096174 (E_RNA) where: Base-Base interactions energy: -257.029 where: short stacking energy: -103.746 Base-Backbone interact. energy: 0.511 local terms energy: -128.578659 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -351.969013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.969013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.969013 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -93.414 Base-Backbone interact. energy: 3.286 local terms energy: -120.128958 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -25.439 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -350.295140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.295140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.295140 (E_RNA) where: Base-Base interactions energy: -223.350 where: short stacking energy: -105.573 Base-Backbone interact. energy: -0.244 local terms energy: -126.701191 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -162.820074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.820074 (E_RNA) where: Base-Base interactions energy: -92.446 where: short stacking energy: -42.374 Base-Backbone interact. energy: -0.385 local terms energy: -69.989137 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: 4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -195.911479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.911479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.911479 (E_RNA) where: Base-Base interactions energy: -93.714 where: short stacking energy: -59.587 Base-Backbone interact. energy: -0.209 local terms energy: -101.988122 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -135.336890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.336890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.336890 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -42.007 Base-Backbone interact. energy: -0.298 local terms energy: -84.887461 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -136.412140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.412140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.412140 (E_RNA) where: Base-Base interactions energy: -63.286 where: short stacking energy: -30.593 Base-Backbone interact. energy: -1.720 local terms energy: -71.406491 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: 5.126 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -463.888535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.888535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.888535 (E_RNA) where: Base-Base interactions energy: -307.900 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.183 local terms energy: -155.805626 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -428.412291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.412291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.412291 (E_RNA) where: Base-Base interactions energy: -291.911 where: short stacking energy: -116.485 Base-Backbone interact. energy: -0.223 local terms energy: -136.277935 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -38.894 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -414.722677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.722677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.722677 (E_RNA) where: Base-Base interactions energy: -295.782 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.368 local terms energy: -118.572006 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -374.933443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.933443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.933443 (E_RNA) where: Base-Base interactions energy: -245.460 where: short stacking energy: -114.795 Base-Backbone interact. energy: -0.251 local terms energy: -129.222796 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -355.228378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.228378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.228378 (E_RNA) where: Base-Base interactions energy: -229.101 where: short stacking energy: -91.242 Base-Backbone interact. energy: -0.198 local terms energy: -125.929062 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -349.813875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.813875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.813875 (E_RNA) where: Base-Base interactions energy: -209.246 where: short stacking energy: -93.241 Base-Backbone interact. energy: -0.669 local terms energy: -139.899123 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -174.160994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.160994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.160994 (E_RNA) where: Base-Base interactions energy: -91.172 where: short stacking energy: -44.672 Base-Backbone interact. energy: -1.200 local terms energy: -81.788532 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: 2.239 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -129.061729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.061729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.061729 (E_RNA) where: Base-Base interactions energy: -41.886 where: short stacking energy: -29.698 Base-Backbone interact. energy: 0.241 local terms energy: -87.416731 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -128.762190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.762190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.762190 (E_RNA) where: Base-Base interactions energy: -59.319 where: short stacking energy: -25.173 Base-Backbone interact. energy: -0.359 local terms energy: -69.083833 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -11.094 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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -119.941267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.941267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.941267 (E_RNA) where: Base-Base interactions energy: -36.993 where: short stacking energy: -28.007 Base-Backbone interact. energy: -0.549 local terms energy: -82.398738 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -447.073155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.073155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.073155 (E_RNA) where: Base-Base interactions energy: -303.120 where: short stacking energy: -125.763 Base-Backbone interact. energy: -0.572 local terms energy: -143.381459 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -460.613740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.613740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.613740 (E_RNA) where: Base-Base interactions energy: -310.221 where: short stacking energy: -139.322 Base-Backbone interact. energy: -0.001 local terms energy: -150.391071 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -417.556021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.556021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.556021 (E_RNA) where: Base-Base interactions energy: -282.642 where: short stacking energy: -115.411 Base-Backbone interact. energy: -1.630 local terms energy: -133.283378 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -33.158 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: 124 Temperature: 1.050000 Total energy: -380.863085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.863085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.863085 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.908 local terms energy: -130.322835 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -364.248307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.248307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.248307 (E_RNA) where: Base-Base interactions energy: -239.734 where: short stacking energy: -108.311 Base-Backbone interact. energy: -0.323 local terms energy: -124.191586 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -370.834161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.834161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.834161 (E_RNA) where: Base-Base interactions energy: -236.800 where: short stacking energy: -107.279 Base-Backbone interact. energy: 0.320 local terms energy: -134.354625 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -161.170876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.170876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.170876 (E_RNA) where: Base-Base interactions energy: -63.999 where: short stacking energy: -58.805 Base-Backbone interact. energy: -0.079 local terms energy: -97.092665 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -160.594526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.594526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.594526 (E_RNA) where: Base-Base interactions energy: -67.598 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.538 local terms energy: -92.458988 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -130.984316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.984316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.984316 (E_RNA) where: Base-Base interactions energy: -30.765 where: short stacking energy: -21.766 Base-Backbone interact. energy: 0.385 local terms energy: -100.603934 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -124.552721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.552721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.552721 (E_RNA) where: Base-Base interactions energy: -44.806 where: short stacking energy: -37.094 Base-Backbone interact. energy: -1.148 local terms energy: -78.598807 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -6.831 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -450.390404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.390404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.390404 (E_RNA) where: Base-Base interactions energy: -306.145 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.398 local terms energy: -143.847260 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -460.887720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.887720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.887720 (E_RNA) where: Base-Base interactions energy: -308.103 where: short stacking energy: -134.929 Base-Backbone interact. energy: -0.217 local terms energy: -152.568414 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -423.364503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.364503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.364503 (E_RNA) where: Base-Base interactions energy: -277.662 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.558 local terms energy: -145.144940 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -371.308532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.308532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.308532 (E_RNA) where: Base-Base interactions energy: -242.104 where: short stacking energy: -97.072 Base-Backbone interact. energy: -0.144 local terms energy: -129.060801 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -360.464451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.464451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.464451 (E_RNA) where: Base-Base interactions energy: -243.471 where: short stacking energy: -109.058 Base-Backbone interact. energy: -1.121 local terms energy: -115.872478 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -340.797620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.797620 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -88.056 Base-Backbone interact. energy: -0.074 local terms energy: -123.786252 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -153.600372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.600372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.600372 (E_RNA) where: Base-Base interactions energy: -60.083 where: short stacking energy: -55.843 Base-Backbone interact. energy: 2.468 local terms energy: -95.985426 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -157.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.778261 (E_RNA) where: Base-Base interactions energy: -69.095 where: short stacking energy: -52.067 Base-Backbone interact. energy: -0.463 local terms energy: -88.219823 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -157.058954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.058954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.058954 (E_RNA) where: Base-Base interactions energy: -79.761 where: short stacking energy: -44.991 Base-Backbone interact. energy: -0.209 local terms energy: -77.089013 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -1.851 tors. eta vs tors. theta energy: -8.974 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: 125 Temperature: 1.350000 Total energy: -152.945480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.945480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.945480 (E_RNA) where: Base-Base interactions energy: -77.013 where: short stacking energy: -41.796 Base-Backbone interact. energy: 4.648 local terms energy: -80.580700 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -16.376 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: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -478.209006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.209006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.209006 (E_RNA) where: Base-Base interactions energy: -328.953 where: short stacking energy: -140.032 Base-Backbone interact. energy: 0.023 local terms energy: -149.278471 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -438.476285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.476285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.476285 (E_RNA) where: Base-Base interactions energy: -300.142 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.272 local terms energy: -138.062158 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -436.178469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178469 (E_RNA) where: Base-Base interactions energy: -309.436 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.854 local terms energy: -125.888281 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -382.477764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.477764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.477764 (E_RNA) where: Base-Base interactions energy: -263.125 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.287 local terms energy: -119.066001 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -347.459189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.459189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.459189 (E_RNA) where: Base-Base interactions energy: -225.750 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.508 local terms energy: -121.200818 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -22.533 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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -346.562882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.562882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.562882 (E_RNA) where: Base-Base interactions energy: -214.464 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.295 local terms energy: -131.804430 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -24.475 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -168.191668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.191668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.191668 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.351 local terms energy: -100.778724 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -139.662010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.662010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.662010 (E_RNA) where: Base-Base interactions energy: -48.753 where: short stacking energy: -39.923 Base-Backbone interact. energy: -0.290 local terms energy: -90.619195 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: 3.072 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: 126 Temperature: 1.300000 Total energy: -146.933344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.933344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.933344 (E_RNA) where: Base-Base interactions energy: -53.874 where: short stacking energy: -42.910 Base-Backbone interact. energy: -0.498 local terms energy: -92.561524 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -6.652 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: 126 Temperature: 1.350000 Total energy: -130.127219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.127219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.127219 (E_RNA) where: Base-Base interactions energy: -52.308 where: short stacking energy: -29.390 Base-Backbone interact. energy: -0.401 local terms energy: -77.418519 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: 0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -480.133121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.133121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.133121 (E_RNA) where: Base-Base interactions energy: -332.972 where: short stacking energy: -145.599 Base-Backbone interact. energy: 0.125 local terms energy: -147.286349 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -41.918 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -440.559532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.559532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.559532 (E_RNA) where: Base-Base interactions energy: -300.836 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.541 local terms energy: -139.182494 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -415.851107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.851107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.851107 (E_RNA) where: Base-Base interactions energy: -282.243 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.117 local terms energy: -133.491927 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -364.393132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.393132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.393132 (E_RNA) where: Base-Base interactions energy: -244.558 where: short stacking energy: -113.877 Base-Backbone interact. energy: -1.084 local terms energy: -118.750949 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -356.455139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.455139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.455139 (E_RNA) where: Base-Base interactions energy: -237.169 where: short stacking energy: -99.609 Base-Backbone interact. energy: -1.261 local terms energy: -118.024987 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -343.706486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.706486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.706486 (E_RNA) where: Base-Base interactions energy: -218.606 where: short stacking energy: -87.420 Base-Backbone interact. energy: 1.802 local terms energy: -126.902803 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -30.216 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: 127 Temperature: 1.200000 Total energy: -170.123337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.123337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.123337 (E_RNA) where: Base-Base interactions energy: -87.422 where: short stacking energy: -72.681 Base-Backbone interact. energy: 0.663 local terms energy: -83.364369 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -145.755974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.755974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.755974 (E_RNA) where: Base-Base interactions energy: -63.327 where: short stacking energy: -49.994 Base-Backbone interact. energy: -1.693 local terms energy: -80.736197 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -123.876892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.876892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.876892 (E_RNA) where: Base-Base interactions energy: -34.911 where: short stacking energy: -30.186 Base-Backbone interact. energy: -1.174 local terms energy: -87.792183 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: 2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -133.296655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.296655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.296655 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -48.239 Base-Backbone interact. energy: -1.479 local terms energy: -74.231584 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -3.212 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: 128 Temperature: 0.900000 Total energy: -479.197854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.197854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.197854 (E_RNA) where: Base-Base interactions energy: -327.493 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.341 local terms energy: -151.364095 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.192 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -444.017710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.017710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.017710 (E_RNA) where: Base-Base interactions energy: -297.631 where: short stacking energy: -114.609 Base-Backbone interact. energy: -0.691 local terms energy: -145.695564 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -38.240 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -397.197460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.197460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.197460 (E_RNA) where: Base-Base interactions energy: -263.019 where: short stacking energy: -115.561 Base-Backbone interact. energy: 1.349 local terms energy: -135.526692 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -356.961383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.961383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.961383 (E_RNA) where: Base-Base interactions energy: -225.592 where: short stacking energy: -99.126 Base-Backbone interact. energy: -0.267 local terms energy: -131.102657 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -24.666 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -352.968902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.968902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.968902 (E_RNA) where: Base-Base interactions energy: -223.852 where: short stacking energy: -93.085 Base-Backbone interact. energy: 1.859 local terms energy: -130.976115 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -27.700 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -318.942598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.942598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.942598 (E_RNA) where: Base-Base interactions energy: -206.088 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.865 local terms energy: -111.989720 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -28.425 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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -165.391686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.391686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.391686 (E_RNA) where: Base-Base interactions energy: -68.187 where: short stacking energy: -46.745 Base-Backbone interact. energy: -2.851 local terms energy: -94.353938 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: 4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -148.496115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.496115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.496115 (E_RNA) where: Base-Base interactions energy: -73.353 where: short stacking energy: -45.107 Base-Backbone interact. energy: -0.446 local terms energy: -74.696773 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -1.026 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -145.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.631081 (E_RNA) where: Base-Base interactions energy: -75.691 where: short stacking energy: -50.874 Base-Backbone interact. energy: -0.280 local terms energy: -69.659967 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -129.265126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.265126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.265126 (E_RNA) where: Base-Base interactions energy: -45.704 where: short stacking energy: -39.357 Base-Backbone interact. energy: 1.772 local terms energy: -85.333135 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -477.720370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.720370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.720370 (E_RNA) where: Base-Base interactions energy: -325.782 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.026 local terms energy: -151.912026 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -46.350 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -431.710292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.710292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.710292 (E_RNA) where: Base-Base interactions energy: -286.584 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.516 local terms energy: -144.610371 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -412.549130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.549130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.549130 (E_RNA) where: Base-Base interactions energy: -274.332 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.684 local terms energy: -137.533062 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -377.908937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.908937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.908937 (E_RNA) where: Base-Base interactions energy: -245.752 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.323 local terms energy: -131.834199 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -359.942185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.942185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.942185 (E_RNA) where: Base-Base interactions energy: -240.670 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.376 local terms energy: -118.896355 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -366.723187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.723187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.723187 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.982 local terms energy: -117.902404 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -158.451717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.451717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.451717 (E_RNA) where: Base-Base interactions energy: -62.270 where: short stacking energy: -34.421 Base-Backbone interact. energy: -0.142 local terms energy: -96.040142 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -153.716543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.716543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.716543 (E_RNA) where: Base-Base interactions energy: -63.209 where: short stacking energy: -40.392 Base-Backbone interact. energy: 1.716 local terms energy: -92.223641 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -128.969138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.969138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.969138 (E_RNA) where: Base-Base interactions energy: -47.104 where: short stacking energy: -37.635 Base-Backbone interact. energy: -0.811 local terms energy: -81.054123 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: 2.711 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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -127.079078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.079078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.079078 (E_RNA) where: Base-Base interactions energy: -44.555 where: short stacking energy: -35.043 Base-Backbone interact. energy: -0.416 local terms energy: -82.107664 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -1.883 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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -486.854029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.854029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.854029 (E_RNA) where: Base-Base interactions energy: -338.762 where: short stacking energy: -145.972 Base-Backbone interact. energy: -1.018 local terms energy: -147.073534 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -424.063940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.063940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.063940 (E_RNA) where: Base-Base interactions energy: -287.519 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.763 local terms energy: -135.781923 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -30.864 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -386.052656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.052656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.052656 (E_RNA) where: Base-Base interactions energy: -249.442 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.161 local terms energy: -136.449120 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -404.475380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.475380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.475380 (E_RNA) where: Base-Base interactions energy: -263.017 where: short stacking energy: -109.245 Base-Backbone interact. energy: -0.509 local terms energy: -140.949650 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -384.248010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.248010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.248010 (E_RNA) where: Base-Base interactions energy: -257.803 where: short stacking energy: -106.926 Base-Backbone interact. energy: -0.257 local terms energy: -126.188399 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -353.272081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.272081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.272081 (E_RNA) where: Base-Base interactions energy: -235.713 where: short stacking energy: -98.957 Base-Backbone interact. energy: 0.943 local terms energy: -118.501827 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -173.125555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.125555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.125555 (E_RNA) where: Base-Base interactions energy: -73.214 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.950 local terms energy: -98.961680 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -15.296 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -163.091634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.091634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.091634 (E_RNA) where: Base-Base interactions energy: -84.474 where: short stacking energy: -39.590 Base-Backbone interact. energy: -1.472 local terms energy: -77.145206 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: 0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -159.706197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.706197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.706197 (E_RNA) where: Base-Base interactions energy: -86.883 where: short stacking energy: -42.394 Base-Backbone interact. energy: -0.228 local terms energy: -72.594668 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -10.367 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -134.004532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.004532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.004532 (E_RNA) where: Base-Base interactions energy: -48.812 where: short stacking energy: -46.352 Base-Backbone interact. energy: -0.757 local terms energy: -84.436061 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -7.577 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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -486.334393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.334393 (E_RNA) where: Base-Base interactions energy: -331.623 where: short stacking energy: -142.346 Base-Backbone interact. energy: -1.074 local terms energy: -153.637342 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -45.883 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -421.142506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.142506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.142506 (E_RNA) where: Base-Base interactions energy: -274.525 where: short stacking energy: -104.404 Base-Backbone interact. energy: -1.645 local terms energy: -144.972306 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -373.305075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.305075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.305075 (E_RNA) where: Base-Base interactions energy: -247.366 where: short stacking energy: -104.540 Base-Backbone interact. energy: -1.066 local terms energy: -124.873052 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -27.727 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: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -405.480890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.480890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.480890 (E_RNA) where: Base-Base interactions energy: -276.363 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.504 local terms energy: -128.614171 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -382.931991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.931991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.931991 (E_RNA) where: Base-Base interactions energy: -253.573 where: short stacking energy: -113.021 Base-Backbone interact. energy: -1.390 local terms energy: -127.969366 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -345.158238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.158238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.158238 (E_RNA) where: Base-Base interactions energy: -230.011 where: short stacking energy: -88.195 Base-Backbone interact. energy: -0.945 local terms energy: -114.202981 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -147.734849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.734849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.734849 (E_RNA) where: Base-Base interactions energy: -57.261 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.150 local terms energy: -90.324372 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -145.004687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.004687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.004687 (E_RNA) where: Base-Base interactions energy: -49.777 where: short stacking energy: -44.658 Base-Backbone interact. energy: -0.564 local terms energy: -94.663977 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -18.518 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: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -158.786457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.786457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.786457 (E_RNA) where: Base-Base interactions energy: -73.184 where: short stacking energy: -40.176 Base-Backbone interact. energy: -0.809 local terms energy: -84.793520 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -139.352807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.352807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.352807 (E_RNA) where: Base-Base interactions energy: -59.239 where: short stacking energy: -26.400 Base-Backbone interact. energy: -0.660 local terms energy: -79.453685 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -480.578166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.578166 (E_RNA) where: Base-Base interactions energy: -328.635 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.044 local terms energy: -151.899100 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -420.279651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.279651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.279651 (E_RNA) where: Base-Base interactions energy: -274.608 where: short stacking energy: -103.336 Base-Backbone interact. energy: 0.193 local terms energy: -145.864691 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -363.490154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.490154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.490154 (E_RNA) where: Base-Base interactions energy: -237.693 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.206 local terms energy: -125.591664 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -406.366389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.366389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.366389 (E_RNA) where: Base-Base interactions energy: -265.643 where: short stacking energy: -105.267 Base-Backbone interact. energy: -0.899 local terms energy: -139.824580 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -385.436315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.436315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.436315 (E_RNA) where: Base-Base interactions energy: -254.064 where: short stacking energy: -94.185 Base-Backbone interact. energy: 1.630 local terms energy: -133.001549 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -352.589118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.589118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.589118 (E_RNA) where: Base-Base interactions energy: -223.130 where: short stacking energy: -95.380 Base-Backbone interact. energy: -1.496 local terms energy: -127.963329 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -156.363978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.363978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.363978 (E_RNA) where: Base-Base interactions energy: -68.573 where: short stacking energy: -57.457 Base-Backbone interact. energy: -1.202 local terms energy: -86.588431 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -12.662 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -146.908315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.908315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.908315 (E_RNA) where: Base-Base interactions energy: -57.763 where: short stacking energy: -49.657 Base-Backbone interact. energy: -0.987 local terms energy: -88.158185 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -17.748 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -126.226218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.226218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.226218 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -33.423 Base-Backbone interact. energy: -0.374 local terms energy: -79.829213 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -7.702 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -153.606983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.606983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.606983 (E_RNA) where: Base-Base interactions energy: -66.815 where: short stacking energy: -43.455 Base-Backbone interact. energy: 2.610 local terms energy: -89.401795 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -7.198 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -469.340328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.340328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.340328 (E_RNA) where: Base-Base interactions energy: -322.223 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.016 local terms energy: -147.100892 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -40.217 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -423.346842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.346842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.346842 (E_RNA) where: Base-Base interactions energy: -293.760 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.271 local terms energy: -129.315692 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -30.445 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -381.645285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.645285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.645285 (E_RNA) where: Base-Base interactions energy: -242.734 where: short stacking energy: -103.730 Base-Backbone interact. energy: -0.174 local terms energy: -138.737679 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -417.089589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.089589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.089589 (E_RNA) where: Base-Base interactions energy: -286.253 where: short stacking energy: -111.917 Base-Backbone interact. energy: 0.178 local terms energy: -131.014085 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -36.178 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -373.193888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.193888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.193888 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -100.704 Base-Backbone interact. energy: -0.362 local terms energy: -111.756281 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -360.700662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.700662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.700662 (E_RNA) where: Base-Base interactions energy: -233.180 where: short stacking energy: -92.060 Base-Backbone interact. energy: -0.173 local terms energy: -127.347029 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -156.354360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.354360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.354360 (E_RNA) where: Base-Base interactions energy: -61.678 where: short stacking energy: -43.476 Base-Backbone interact. energy: -0.476 local terms energy: -94.201145 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -133.577750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.577750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.577750 (E_RNA) where: Base-Base interactions energy: -52.630 where: short stacking energy: -46.646 Base-Backbone interact. energy: -1.317 local terms energy: -79.630011 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -129.798076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.798076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.798076 (E_RNA) where: Base-Base interactions energy: -56.178 where: short stacking energy: -45.858 Base-Backbone interact. energy: -1.460 local terms energy: -72.160537 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -7.429 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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -135.898869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.898869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.898869 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -36.839 Base-Backbone interact. energy: -1.245 local terms energy: -81.041812 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -492.210146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.210146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210146 (E_RNA) where: Base-Base interactions energy: -336.623 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.019 local terms energy: -155.567928 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -422.865646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.865646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.865646 (E_RNA) where: Base-Base interactions energy: -288.485 where: short stacking energy: -120.012 Base-Backbone interact. energy: 1.646 local terms energy: -136.026558 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -387.223681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.223681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.223681 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -104.862 Base-Backbone interact. energy: -1.071 local terms energy: -134.961172 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -404.210415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.210415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.210415 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -113.826 Base-Backbone interact. energy: -0.134 local terms energy: -134.412393 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -396.320704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.320704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.320704 (E_RNA) where: Base-Base interactions energy: -263.040 where: short stacking energy: -104.614 Base-Backbone interact. energy: -0.331 local terms energy: -132.949310 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -336.571557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.571557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.571557 (E_RNA) where: Base-Base interactions energy: -218.437 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.271 local terms energy: -117.862904 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -23.939 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -145.898637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.898637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.898637 (E_RNA) where: Base-Base interactions energy: -59.799 where: short stacking energy: -47.980 Base-Backbone interact. energy: 3.363 local terms energy: -89.462836 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -167.288004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.288004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.288004 (E_RNA) where: Base-Base interactions energy: -62.830 where: short stacking energy: -50.212 Base-Backbone interact. energy: 1.067 local terms energy: -105.524791 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -19.249 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -148.058992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.058992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.058992 (E_RNA) where: Base-Base interactions energy: -65.848 where: short stacking energy: -50.922 Base-Backbone interact. energy: 0.414 local terms energy: -82.625960 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -10.279 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -131.171517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.171517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.171517 (E_RNA) where: Base-Base interactions energy: -41.935 where: short stacking energy: -37.196 Base-Backbone interact. energy: -0.757 local terms energy: -88.479585 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: 0.995 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -488.594676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.594676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.594676 (E_RNA) where: Base-Base interactions energy: -331.641 where: short stacking energy: -144.245 Base-Backbone interact. energy: -0.031 local terms energy: -156.922451 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -430.734322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.734322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.734322 (E_RNA) where: Base-Base interactions energy: -286.860 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.239 local terms energy: -143.635414 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -34.936 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -374.901254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.901254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.901254 (E_RNA) where: Base-Base interactions energy: -235.541 where: short stacking energy: -104.900 Base-Backbone interact. energy: -0.535 local terms energy: -138.825928 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -426.990635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.990635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.990635 (E_RNA) where: Base-Base interactions energy: -299.428 where: short stacking energy: -113.260 Base-Backbone interact. energy: 0.555 local terms energy: -128.117606 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -374.049538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.049538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.049538 (E_RNA) where: Base-Base interactions energy: -251.065 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.504 local terms energy: -122.480555 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -341.090616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.090616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.090616 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -92.405 Base-Backbone interact. energy: -0.293 local terms energy: -124.853944 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -177.493503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.493503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.493503 (E_RNA) where: Base-Base interactions energy: -86.835 where: short stacking energy: -42.100 Base-Backbone interact. energy: -1.350 local terms energy: -89.308728 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -175.159547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.159547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.159547 (E_RNA) where: Base-Base interactions energy: -80.207 where: short stacking energy: -51.751 Base-Backbone interact. energy: -0.182 local terms energy: -94.770184 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.047 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -143.429968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.429968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.429968 (E_RNA) where: Base-Base interactions energy: -60.533 where: short stacking energy: -36.631 Base-Backbone interact. energy: -0.196 local terms energy: -82.700894 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: 4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -126.680529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.680529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.680529 (E_RNA) where: Base-Base interactions energy: -51.336 where: short stacking energy: -39.137 Base-Backbone interact. energy: -0.401 local terms energy: -74.942908 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -8.683 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -482.018492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.018492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.018492 (E_RNA) where: Base-Base interactions energy: -327.046 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.100 local terms energy: -154.873408 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -422.369851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.369851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.369851 (E_RNA) where: Base-Base interactions energy: -292.632 where: short stacking energy: -108.456 Base-Backbone interact. energy: 0.214 local terms energy: -129.951958 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -29.935 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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -425.977824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.977824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.977824 (E_RNA) where: Base-Base interactions energy: -290.940 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.224 local terms energy: -134.813029 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -376.834951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.834951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.834951 (E_RNA) where: Base-Base interactions energy: -251.442 where: short stacking energy: -115.999 Base-Backbone interact. energy: -1.856 local terms energy: -123.537127 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -32.607 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -310.206641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.206641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.206641 (E_RNA) where: Base-Base interactions energy: -200.270 where: short stacking energy: -84.306 Base-Backbone interact. energy: -0.231 local terms energy: -109.706289 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -372.267668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.267668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.267668 (E_RNA) where: Base-Base interactions energy: -251.623 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.443 local terms energy: -120.202229 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -163.864111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.864111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.864111 (E_RNA) where: Base-Base interactions energy: -72.490 where: short stacking energy: -45.005 Base-Backbone interact. energy: -0.677 local terms energy: -90.696865 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -18.037 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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -187.313963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.313963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.313963 (E_RNA) where: Base-Base interactions energy: -92.149 where: short stacking energy: -61.221 Base-Backbone interact. energy: 0.183 local terms energy: -95.347298 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -156.577964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.577964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.577964 (E_RNA) where: Base-Base interactions energy: -67.020 where: short stacking energy: -46.494 Base-Backbone interact. energy: -0.459 local terms energy: -89.098400 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -130.251555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.251555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.251555 (E_RNA) where: Base-Base interactions energy: -49.235 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.340 local terms energy: -80.676166 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: 3.076 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: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -474.974425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.974425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.974425 (E_RNA) where: Base-Base interactions energy: -310.635 where: short stacking energy: -139.053 Base-Backbone interact. energy: -0.046 local terms energy: -164.292938 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -418.216332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.216332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.216332 (E_RNA) where: Base-Base interactions energy: -290.996 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.765 local terms energy: -126.455203 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -434.106636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.106636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.106636 (E_RNA) where: Base-Base interactions energy: -297.121 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.155 local terms energy: -136.830766 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -404.071386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.071386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.071386 (E_RNA) where: Base-Base interactions energy: -270.531 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.861 local terms energy: -132.679423 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -354.670030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.670030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.670030 (E_RNA) where: Base-Base interactions energy: -228.921 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.113 local terms energy: -125.635829 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -29.625 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -380.280977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.280977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.280977 (E_RNA) where: Base-Base interactions energy: -252.683 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.782 local terms energy: -126.815635 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -31.716 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -164.317030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.317030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.317030 (E_RNA) where: Base-Base interactions energy: -71.113 where: short stacking energy: -56.174 Base-Backbone interact. energy: 1.306 local terms energy: -94.509902 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -9.101 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -163.975336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.975336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.975336 (E_RNA) where: Base-Base interactions energy: -75.059 where: short stacking energy: -49.575 Base-Backbone interact. energy: 0.169 local terms energy: -89.085771 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -4.723 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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -136.657605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.657605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.657605 (E_RNA) where: Base-Base interactions energy: -44.271 where: short stacking energy: -33.368 Base-Backbone interact. energy: -0.170 local terms energy: -92.216508 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -126.053495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.053495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.053495 (E_RNA) where: Base-Base interactions energy: -45.922 where: short stacking energy: -37.518 Base-Backbone interact. energy: -1.412 local terms energy: -78.719820 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: 5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -492.467142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.467142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.467142 (E_RNA) where: Base-Base interactions energy: -328.839 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.404 local terms energy: -163.224685 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.168 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -438.343338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.343338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.343338 (E_RNA) where: Base-Base interactions energy: -302.785 where: short stacking energy: -108.012 Base-Backbone interact. energy: 1.510 local terms energy: -137.068442 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -426.239109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.239109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.239109 (E_RNA) where: Base-Base interactions energy: -293.404 where: short stacking energy: -108.976 Base-Backbone interact. energy: 0.095 local terms energy: -132.931009 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -377.213989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.213989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.213989 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -104.888 Base-Backbone interact. energy: -0.499 local terms energy: -128.218664 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -381.547812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.547812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.547812 (E_RNA) where: Base-Base interactions energy: -247.671 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.710 local terms energy: -133.167071 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -35.477 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -344.553059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.553059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.553059 (E_RNA) where: Base-Base interactions energy: -227.758 where: short stacking energy: -97.499 Base-Backbone interact. energy: -1.013 local terms energy: -115.781963 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -156.306337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.306337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.306337 (E_RNA) where: Base-Base interactions energy: -72.653 where: short stacking energy: -40.629 Base-Backbone interact. energy: -1.113 local terms energy: -82.539992 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -12.526 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -145.350223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.350223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.350223 (E_RNA) where: Base-Base interactions energy: -44.070 where: short stacking energy: -38.725 Base-Backbone interact. energy: 0.029 local terms energy: -101.309258 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -153.030214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.030214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.030214 (E_RNA) where: Base-Base interactions energy: -63.855 where: short stacking energy: -42.188 Base-Backbone interact. energy: 1.266 local terms energy: -90.441025 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -10.663 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -134.497244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.497244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.497244 (E_RNA) where: Base-Base interactions energy: -61.039 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.652 local terms energy: -72.806392 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: 0.133 tors. eta vs tors. theta energy: -5.314 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -487.550040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.550040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.550040 (E_RNA) where: Base-Base interactions energy: -325.259 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.221 local terms energy: -162.069771 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -47.587 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -435.168643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.168643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.168643 (E_RNA) where: Base-Base interactions energy: -290.921 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.135 local terms energy: -144.112728 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -36.282 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -407.114714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.114714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.114714 (E_RNA) where: Base-Base interactions energy: -281.583 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.245 local terms energy: -125.287031 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -380.430850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.430850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.430850 (E_RNA) where: Base-Base interactions energy: -237.127 where: short stacking energy: -111.685 Base-Backbone interact. energy: -1.557 local terms energy: -141.746740 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -367.272600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.272600 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -105.898 Base-Backbone interact. energy: -0.623 local terms energy: -127.795935 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -345.766770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.766770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.766770 (E_RNA) where: Base-Base interactions energy: -226.709 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.193 local terms energy: -118.864887 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -16.678 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -155.681529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.681529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.681529 (E_RNA) where: Base-Base interactions energy: -64.109 where: short stacking energy: -44.797 Base-Backbone interact. energy: -0.690 local terms energy: -90.882886 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -142.459222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.459222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.459222 (E_RNA) where: Base-Base interactions energy: -42.890 where: short stacking energy: -30.819 Base-Backbone interact. energy: -1.414 local terms energy: -98.154819 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: 3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -133.762351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.762351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.762351 (E_RNA) where: Base-Base interactions energy: -45.113 where: short stacking energy: -40.296 Base-Backbone interact. energy: -0.481 local terms energy: -88.167718 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -152.786024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.786024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.786024 (E_RNA) where: Base-Base interactions energy: -61.089 where: short stacking energy: -51.815 Base-Backbone interact. energy: -0.839 local terms energy: -90.857641 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -474.446193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.446193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.446193 (E_RNA) where: Base-Base interactions energy: -313.773 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.699 local terms energy: -159.974066 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -45.627 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: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -443.591015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.591015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.591015 (E_RNA) where: Base-Base interactions energy: -299.038 where: short stacking energy: -129.614 Base-Backbone interact. energy: -0.106 local terms energy: -144.446355 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -384.052137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.052137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.052137 (E_RNA) where: Base-Base interactions energy: -255.188 where: short stacking energy: -103.510 Base-Backbone interact. energy: -0.085 local terms energy: -128.778413 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -378.507758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.507758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.507758 (E_RNA) where: Base-Base interactions energy: -242.664 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.053 local terms energy: -135.790338 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -35.086 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -378.902346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.902346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.902346 (E_RNA) where: Base-Base interactions energy: -245.959 where: short stacking energy: -107.920 Base-Backbone interact. energy: -0.106 local terms energy: -132.837121 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -36.732 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: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -355.726255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.726255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.726255 (E_RNA) where: Base-Base interactions energy: -217.602 where: short stacking energy: -90.671 Base-Backbone interact. energy: -0.201 local terms energy: -137.922815 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -33.292 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -151.914579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.914579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.914579 (E_RNA) where: Base-Base interactions energy: -61.918 where: short stacking energy: -50.267 Base-Backbone interact. energy: 0.462 local terms energy: -90.458757 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -3.722 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -161.816578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.816578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.816578 (E_RNA) where: Base-Base interactions energy: -76.279 where: short stacking energy: -46.035 Base-Backbone interact. energy: -1.326 local terms energy: -84.212037 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -13.692 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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -137.626070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.626070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.626070 (E_RNA) where: Base-Base interactions energy: -55.656 where: short stacking energy: -42.214 Base-Backbone interact. energy: -0.506 local terms energy: -81.463664 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -8.296 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -126.613509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.613509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.613509 (E_RNA) where: Base-Base interactions energy: -41.670 where: short stacking energy: -25.115 Base-Backbone interact. energy: -0.823 local terms energy: -84.120929 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: 2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -471.360161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.360161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.360161 (E_RNA) where: Base-Base interactions energy: -314.436 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.310 local terms energy: -156.614036 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -442.323487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.323487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.323487 (E_RNA) where: Base-Base interactions energy: -295.509 where: short stacking energy: -120.287 Base-Backbone interact. energy: -0.902 local terms energy: -145.912741 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -381.848850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.848850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.848850 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -115.189 Base-Backbone interact. energy: -0.156 local terms energy: -128.756983 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -32.574 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -398.634445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.634445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.634445 (E_RNA) where: Base-Base interactions energy: -278.099 where: short stacking energy: -105.933 Base-Backbone interact. energy: -1.542 local terms energy: -118.993729 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -369.957058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.957058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.957058 (E_RNA) where: Base-Base interactions energy: -240.671 where: short stacking energy: -106.725 Base-Backbone interact. energy: -2.020 local terms energy: -127.266333 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -348.823566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.823566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823566 (E_RNA) where: Base-Base interactions energy: -223.932 where: short stacking energy: -103.618 Base-Backbone interact. energy: -0.404 local terms energy: -124.487385 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -171.228279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.228279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.228279 (E_RNA) where: Base-Base interactions energy: -77.291 where: short stacking energy: -64.257 Base-Backbone interact. energy: 0.699 local terms energy: -94.635913 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -139.633850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.633850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.633850 (E_RNA) where: Base-Base interactions energy: -44.797 where: short stacking energy: -39.557 Base-Backbone interact. energy: -0.420 local terms energy: -94.417104 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -16.626 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -135.503530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.503530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.503530 (E_RNA) where: Base-Base interactions energy: -45.242 where: short stacking energy: -35.016 Base-Backbone interact. energy: 2.045 local terms energy: -92.305839 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -6.625 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: 141 Temperature: 1.350000 Total energy: -137.457477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.457477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.457477 (E_RNA) where: Base-Base interactions energy: -58.966 where: short stacking energy: -40.320 Base-Backbone interact. energy: 2.646 local terms energy: -81.137713 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -14.999 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -481.049335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.049335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.049335 (E_RNA) where: Base-Base interactions energy: -315.652 where: short stacking energy: -144.274 Base-Backbone interact. energy: 0.322 local terms energy: -165.719821 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -431.998420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.998420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.998420 (E_RNA) where: Base-Base interactions energy: -295.891 where: short stacking energy: -112.679 Base-Backbone interact. energy: -1.178 local terms energy: -134.929829 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -421.166707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.166707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166707 (E_RNA) where: Base-Base interactions energy: -284.364 where: short stacking energy: -110.691 Base-Backbone interact. energy: -1.555 local terms energy: -135.246920 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -34.263 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -393.230100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.230100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.230100 (E_RNA) where: Base-Base interactions energy: -264.411 where: short stacking energy: -100.619 Base-Backbone interact. energy: -0.253 local terms energy: -128.566640 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -23.451 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -319.767531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.767531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.767531 (E_RNA) where: Base-Base interactions energy: -211.111 where: short stacking energy: -94.418 Base-Backbone interact. energy: 0.208 local terms energy: -108.864609 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -355.565837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.565837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.565837 (E_RNA) where: Base-Base interactions energy: -233.390 where: short stacking energy: -82.964 Base-Backbone interact. energy: -0.687 local terms energy: -121.488991 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -28.696 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -153.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.213413 (E_RNA) where: Base-Base interactions energy: -61.071 where: short stacking energy: -40.896 Base-Backbone interact. energy: -0.165 local terms energy: -91.977747 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -3.650 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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -142.733539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.733539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.733539 (E_RNA) where: Base-Base interactions energy: -45.871 where: short stacking energy: -39.488 Base-Backbone interact. energy: -0.345 local terms energy: -96.516806 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.515 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -135.940058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.940058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.940058 (E_RNA) where: Base-Base interactions energy: -59.240 where: short stacking energy: -48.797 Base-Backbone interact. energy: -0.677 local terms energy: -76.023098 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -15.319 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -139.177173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.177173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.177173 (E_RNA) where: Base-Base interactions energy: -52.951 where: short stacking energy: -38.903 Base-Backbone interact. energy: 0.222 local terms energy: -86.448529 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -478.558292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.558292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.558292 (E_RNA) where: Base-Base interactions energy: -328.342 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.528 local terms energy: -149.688004 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -440.841932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.841932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.841932 (E_RNA) where: Base-Base interactions energy: -301.757 where: short stacking energy: -121.775 Base-Backbone interact. energy: -0.941 local terms energy: -138.144321 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -35.959 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: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -410.922562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.922562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.922562 (E_RNA) where: Base-Base interactions energy: -272.886 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.121 local terms energy: -137.915479 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -389.781607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.781607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.781607 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -100.411 Base-Backbone interact. energy: -0.156 local terms energy: -130.307833 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -353.570590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.570590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.570590 (E_RNA) where: Base-Base interactions energy: -228.871 where: short stacking energy: -87.868 Base-Backbone interact. energy: 0.420 local terms energy: -125.119060 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -8.693 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: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -370.840676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.840676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.840676 (E_RNA) where: Base-Base interactions energy: -247.603 where: short stacking energy: -104.273 Base-Backbone interact. energy: 0.218 local terms energy: -123.456166 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -30.799 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -172.994485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.994485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.994485 (E_RNA) where: Base-Base interactions energy: -57.835 where: short stacking energy: -48.949 Base-Backbone interact. energy: -1.430 local terms energy: -113.729509 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -21.953 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -138.356070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.356070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.356070 (E_RNA) where: Base-Base interactions energy: -53.849 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.300 local terms energy: -84.207292 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -140.791686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.791686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.791686 (E_RNA) where: Base-Base interactions energy: -56.693 where: short stacking energy: -50.014 Base-Backbone interact. energy: -0.854 local terms energy: -83.245183 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -152.839704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.839704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.839704 (E_RNA) where: Base-Base interactions energy: -58.317 where: short stacking energy: -49.827 Base-Backbone interact. energy: -0.253 local terms energy: -94.269267 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -459.223933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.223933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.223933 (E_RNA) where: Base-Base interactions energy: -310.081 where: short stacking energy: -128.559 Base-Backbone interact. energy: -1.512 local terms energy: -147.631631 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -38.194 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -472.193299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.193299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.193299 (E_RNA) where: Base-Base interactions energy: -324.439 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.620 local terms energy: -147.134970 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -45.172 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -416.106163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.106163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.106163 (E_RNA) where: Base-Base interactions energy: -282.788 where: short stacking energy: -111.790 Base-Backbone interact. energy: -0.894 local terms energy: -132.424240 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -387.475621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.475621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.475621 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -100.625 Base-Backbone interact. energy: -1.028 local terms energy: -138.636011 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -376.343386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.343386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.343386 (E_RNA) where: Base-Base interactions energy: -249.807 where: short stacking energy: -106.846 Base-Backbone interact. energy: -0.361 local terms energy: -126.175231 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -34.263 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -343.121168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.121168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.121168 (E_RNA) where: Base-Base interactions energy: -232.714 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.392 local terms energy: -110.015618 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -12.349 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: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -209.441597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.441597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.441597 (E_RNA) where: Base-Base interactions energy: -119.921 where: short stacking energy: -73.992 Base-Backbone interact. energy: 2.215 local terms energy: -91.735582 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -8.973 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -141.617470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.617470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.617470 (E_RNA) where: Base-Base interactions energy: -60.388 where: short stacking energy: -47.088 Base-Backbone interact. energy: -0.224 local terms energy: -81.004736 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -7.656 flat angles P-C4'-P energy: -15.475 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: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -151.692591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.692591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.692591 (E_RNA) where: Base-Base interactions energy: -71.149 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.208 local terms energy: -80.335572 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -116.616579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.616579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.616579 (E_RNA) where: Base-Base interactions energy: -41.937 where: short stacking energy: -23.053 Base-Backbone interact. energy: 2.927 local terms energy: -77.606437 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: 8.927 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -463.068667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.068667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.068667 (E_RNA) where: Base-Base interactions energy: -316.732 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.044 local terms energy: -146.292596 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -37.458 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: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -474.623275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.623275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.623275 (E_RNA) where: Base-Base interactions energy: -318.305 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.254 local terms energy: -156.063796 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -401.387973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.387973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.387973 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.016 local terms energy: -133.491886 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -381.428926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.428926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.428926 (E_RNA) where: Base-Base interactions energy: -253.420 where: short stacking energy: -106.350 Base-Backbone interact. energy: -0.323 local terms energy: -127.685784 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -379.143803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.143803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.143803 (E_RNA) where: Base-Base interactions energy: -239.418 where: short stacking energy: -109.134 Base-Backbone interact. energy: 0.377 local terms energy: -140.103024 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -34.577 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -338.148495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.148495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.148495 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.041 local terms energy: -112.539060 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -191.251667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.251667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.251667 (E_RNA) where: Base-Base interactions energy: -106.483 where: short stacking energy: -55.153 Base-Backbone interact. energy: -1.151 local terms energy: -83.617249 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -140.733070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.733070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.733070 (E_RNA) where: Base-Base interactions energy: -54.405 where: short stacking energy: -49.446 Base-Backbone interact. energy: -0.197 local terms energy: -86.131798 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -7.018 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -135.577477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.577477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.577477 (E_RNA) where: Base-Base interactions energy: -47.379 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.495 local terms energy: -87.703450 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -130.928091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.928091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.928091 (E_RNA) where: Base-Base interactions energy: -58.704 where: short stacking energy: -32.303 Base-Backbone interact. energy: 0.445 local terms energy: -72.669232 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: 3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -478.946880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.946880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.946880 (E_RNA) where: Base-Base interactions energy: -320.713 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.050 local terms energy: -158.183331 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -450.046349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.046349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.046349 (E_RNA) where: Base-Base interactions energy: -308.308 where: short stacking energy: -122.680 Base-Backbone interact. energy: 1.139 local terms energy: -142.877599 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -39.212 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -436.705703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.705703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.705703 (E_RNA) where: Base-Base interactions energy: -292.239 where: short stacking energy: -120.600 Base-Backbone interact. energy: -0.080 local terms energy: -144.386802 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -388.261547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.261547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.261547 (E_RNA) where: Base-Base interactions energy: -250.256 where: short stacking energy: -115.827 Base-Backbone interact. energy: -0.090 local terms energy: -137.915371 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -392.200179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.200179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.200179 (E_RNA) where: Base-Base interactions energy: -256.136 where: short stacking energy: -107.400 Base-Backbone interact. energy: -0.255 local terms energy: -135.809215 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -340.747181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.747181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.747181 (E_RNA) where: Base-Base interactions energy: -222.746 where: short stacking energy: -92.915 Base-Backbone interact. energy: -0.422 local terms energy: -117.579513 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -17.438 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -171.984949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.984949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.984949 (E_RNA) where: Base-Base interactions energy: -54.572 where: short stacking energy: -55.272 Base-Backbone interact. energy: -0.444 local terms energy: -116.968601 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -165.440520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440520 (E_RNA) where: Base-Base interactions energy: -74.301 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.115 local terms energy: -91.024570 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -128.952595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.952595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.952595 (E_RNA) where: Base-Base interactions energy: -42.222 where: short stacking energy: -36.351 Base-Backbone interact. energy: -1.293 local terms energy: -85.436938 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: 3.573 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: 146 Temperature: 1.350000 Total energy: -145.747171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.747171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.747171 (E_RNA) where: Base-Base interactions energy: -52.665 where: short stacking energy: -24.010 Base-Backbone interact. energy: -1.023 local terms energy: -92.059367 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -475.495145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.495145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.495145 (E_RNA) where: Base-Base interactions energy: -318.178 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.610 local terms energy: -156.706602 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -417.247221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.247221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.247221 (E_RNA) where: Base-Base interactions energy: -273.851 where: short stacking energy: -117.812 Base-Backbone interact. energy: -0.041 local terms energy: -143.354406 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -34.620 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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -443.009413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.009413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.009413 (E_RNA) where: Base-Base interactions energy: -302.127 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.987 local terms energy: -139.895245 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -38.583 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -378.125907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.125907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.125907 (E_RNA) where: Base-Base interactions energy: -246.861 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.910 local terms energy: -130.354590 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -30.066 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -375.394201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.394201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.394201 (E_RNA) where: Base-Base interactions energy: -240.647 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.528 local terms energy: -134.218600 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -30.716 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -334.069991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.069991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.069991 (E_RNA) where: Base-Base interactions energy: -214.981 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.760 local terms energy: -118.329388 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -27.707 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -161.718057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.718057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.718057 (E_RNA) where: Base-Base interactions energy: -65.535 where: short stacking energy: -42.297 Base-Backbone interact. energy: -0.691 local terms energy: -95.491162 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: 4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -135.171198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.171198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.171198 (E_RNA) where: Base-Base interactions energy: -49.737 where: short stacking energy: -34.424 Base-Backbone interact. energy: -0.572 local terms energy: -84.861723 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -17.078 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -133.460311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.460311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.460311 (E_RNA) where: Base-Base interactions energy: -46.269 where: short stacking energy: -41.714 Base-Backbone interact. energy: -0.195 local terms energy: -86.995720 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -12.582 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -144.312365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.312365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.312365 (E_RNA) where: Base-Base interactions energy: -64.211 where: short stacking energy: -50.437 Base-Backbone interact. energy: -0.625 local terms energy: -79.475975 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -3.348 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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -468.693250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.693250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.693250 (E_RNA) where: Base-Base interactions energy: -316.532 where: short stacking energy: -140.843 Base-Backbone interact. energy: 0.551 local terms energy: -152.711939 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -420.733698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.733698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.733698 (E_RNA) where: Base-Base interactions energy: -266.276 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.003 local terms energy: -154.454463 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -37.960 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -447.396844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.396844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.396844 (E_RNA) where: Base-Base interactions energy: -302.066 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.398 local terms energy: -144.932129 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -396.617360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.617360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.617360 (E_RNA) where: Base-Base interactions energy: -271.573 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.480 local terms energy: -124.564195 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -29.539 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -361.452062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.452062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.452062 (E_RNA) where: Base-Base interactions energy: -240.148 where: short stacking energy: -104.918 Base-Backbone interact. energy: -1.357 local terms energy: -119.947078 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -30.984 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: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -363.483414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.483414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.483414 (E_RNA) where: Base-Base interactions energy: -239.000 where: short stacking energy: -100.124 Base-Backbone interact. energy: -0.135 local terms energy: -124.348191 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -158.372270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.372270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.372270 (E_RNA) where: Base-Base interactions energy: -59.833 where: short stacking energy: -58.161 Base-Backbone interact. energy: -0.604 local terms energy: -97.935672 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -11.363 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -152.061836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.061836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.061836 (E_RNA) where: Base-Base interactions energy: -56.111 where: short stacking energy: -36.066 Base-Backbone interact. energy: -3.111 local terms energy: -92.840150 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -156.775753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.775753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.775753 (E_RNA) where: Base-Base interactions energy: -69.924 where: short stacking energy: -55.843 Base-Backbone interact. energy: 1.267 local terms energy: -88.118775 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -2.475 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -123.647225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.647225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.647225 (E_RNA) where: Base-Base interactions energy: -39.560 where: short stacking energy: -28.212 Base-Backbone interact. energy: 1.430 local terms energy: -85.516979 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: 1.839 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -485.573230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.573230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.573230 (E_RNA) where: Base-Base interactions energy: -330.185 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.706 local terms energy: -154.682500 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -449.843030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.843030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.843030 (E_RNA) where: Base-Base interactions energy: -301.470 where: short stacking energy: -118.909 Base-Backbone interact. energy: -1.062 local terms energy: -147.310919 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -40.991 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -394.538908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.538908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.538908 (E_RNA) where: Base-Base interactions energy: -260.785 where: short stacking energy: -116.476 Base-Backbone interact. energy: 0.487 local terms energy: -134.241086 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -398.265079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.265079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.265079 (E_RNA) where: Base-Base interactions energy: -281.943 where: short stacking energy: -113.615 Base-Backbone interact. energy: 0.548 local terms energy: -116.869694 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -366.625173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.625173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.625173 (E_RNA) where: Base-Base interactions energy: -230.116 where: short stacking energy: -106.084 Base-Backbone interact. energy: -0.805 local terms energy: -135.704509 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -33.190 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -362.180752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.180752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.180752 (E_RNA) where: Base-Base interactions energy: -241.957 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.156 local terms energy: -120.068480 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -29.583 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -162.180043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.180043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.180043 (E_RNA) where: Base-Base interactions energy: -75.246 where: short stacking energy: -31.470 Base-Backbone interact. energy: -0.631 local terms energy: -86.302950 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -179.678732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.678732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.678732 (E_RNA) where: Base-Base interactions energy: -90.020 where: short stacking energy: -45.395 Base-Backbone interact. energy: -0.051 local terms energy: -89.608231 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -131.950327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.950327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.950327 (E_RNA) where: Base-Base interactions energy: -51.542 where: short stacking energy: -44.226 Base-Backbone interact. energy: 0.731 local terms energy: -81.138860 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -126.135001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.135001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.135001 (E_RNA) where: Base-Base interactions energy: -41.069 where: short stacking energy: -30.269 Base-Backbone interact. energy: -1.078 local terms energy: -83.988114 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: 3.163 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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -456.809241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.809241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.809241 (E_RNA) where: Base-Base interactions energy: -312.407 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.595 local terms energy: -143.807097 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -33.087 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -466.366793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.366793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.366793 (E_RNA) where: Base-Base interactions energy: -321.252 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.495 local terms energy: -144.619256 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -39.181 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -427.753087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.753087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.753087 (E_RNA) where: Base-Base interactions energy: -299.806 where: short stacking energy: -107.789 Base-Backbone interact. energy: -1.085 local terms energy: -126.861790 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -382.000999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.000999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.000999 (E_RNA) where: Base-Base interactions energy: -249.113 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.123 local terms energy: -132.764202 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -348.693198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.693198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.693198 (E_RNA) where: Base-Base interactions energy: -224.910 where: short stacking energy: -97.305 Base-Backbone interact. energy: -0.603 local terms energy: -123.179688 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -344.936516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.936516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.936516 (E_RNA) where: Base-Base interactions energy: -217.859 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.145 local terms energy: -126.932193 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -181.793835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.793835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.793835 (E_RNA) where: Base-Base interactions energy: -82.340 where: short stacking energy: -57.994 Base-Backbone interact. energy: 2.212 local terms energy: -101.666314 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -10.896 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: 150 Temperature: 1.250000 Total energy: -158.206369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.206369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.206369 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -42.395 Base-Backbone interact. energy: -0.029 local terms energy: -109.585446 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -9.124 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -148.157740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.157740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.157740 (E_RNA) where: Base-Base interactions energy: -57.811 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.135 local terms energy: -90.211945 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -134.631050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.631050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.631050 (E_RNA) where: Base-Base interactions energy: -51.672 where: short stacking energy: -34.793 Base-Backbone interact. energy: -0.751 local terms energy: -82.208148 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -452.725691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.725691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.725691 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -122.444 Base-Backbone interact. energy: -1.203 local terms energy: -143.507641 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -465.192382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.192382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.192382 (E_RNA) where: Base-Base interactions energy: -318.777 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.036 local terms energy: -146.378954 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -428.285644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.285644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.285644 (E_RNA) where: Base-Base interactions energy: -298.629 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.205 local terms energy: -129.452426 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -30.490 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -379.730960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.730960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.730960 (E_RNA) where: Base-Base interactions energy: -243.983 where: short stacking energy: -107.625 Base-Backbone interact. energy: -0.310 local terms energy: -135.437927 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -380.529488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.529488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.529488 (E_RNA) where: Base-Base interactions energy: -249.678 where: short stacking energy: -113.950 Base-Backbone interact. energy: -0.089 local terms energy: -130.762352 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -321.566305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.566305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.566305 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.420 local terms energy: -117.946279 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -167.537446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.537446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.537446 (E_RNA) where: Base-Base interactions energy: -77.363 where: short stacking energy: -48.933 Base-Backbone interact. energy: 1.497 local terms energy: -91.671866 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -14.159 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: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -155.199518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.199518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.199518 (E_RNA) where: Base-Base interactions energy: -64.523 where: short stacking energy: -46.608 Base-Backbone interact. energy: -0.396 local terms energy: -90.280195 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -138.517768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.517768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.517768 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.256 local terms energy: -80.421635 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -129.434410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.434410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.434410 (E_RNA) where: Base-Base interactions energy: -44.171 where: short stacking energy: -32.915 Base-Backbone interact. energy: -0.362 local terms energy: -84.900953 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -477.985057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.985057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.985057 (E_RNA) where: Base-Base interactions energy: -324.228 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.578 local terms energy: -153.179059 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -450.091616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.091616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.091616 (E_RNA) where: Base-Base interactions energy: -298.512 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.486 local terms energy: -151.094402 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -36.432 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -433.759780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.759780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.759780 (E_RNA) where: Base-Base interactions energy: -296.180 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.644 local terms energy: -136.935970 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -370.218041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.218041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.218041 (E_RNA) where: Base-Base interactions energy: -243.761 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.523 local terms energy: -125.934448 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -315.745788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.745788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.745788 (E_RNA) where: Base-Base interactions energy: -206.873 where: short stacking energy: -86.669 Base-Backbone interact. energy: -1.520 local terms energy: -107.351991 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -22.408 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -377.064964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.064964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064964 (E_RNA) where: Base-Base interactions energy: -247.293 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.399 local terms energy: -129.373118 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -145.591121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.591121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.591121 (E_RNA) where: Base-Base interactions energy: -49.938 where: short stacking energy: -37.257 Base-Backbone interact. energy: 0.250 local terms energy: -95.902824 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -151.736211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.736211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.736211 (E_RNA) where: Base-Base interactions energy: -53.890 where: short stacking energy: -37.960 Base-Backbone interact. energy: -0.302 local terms energy: -97.544882 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -143.227195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.227195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.227195 (E_RNA) where: Base-Base interactions energy: -50.953 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.189 local terms energy: -92.085525 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -130.814885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.814885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.814885 (E_RNA) where: Base-Base interactions energy: -48.192 where: short stacking energy: -42.325 Base-Backbone interact. energy: -0.407 local terms energy: -82.215432 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -471.259752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.259752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.259752 (E_RNA) where: Base-Base interactions energy: -323.434 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.016 local terms energy: -147.809850 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -46.932 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: 153 Temperature: 0.950000 Total energy: -446.486005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.486005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.486005 (E_RNA) where: Base-Base interactions energy: -301.746 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.391 local terms energy: -144.348380 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -426.444473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.444473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.444473 (E_RNA) where: Base-Base interactions energy: -285.544 where: short stacking energy: -110.106 Base-Backbone interact. energy: 1.419 local terms energy: -142.319435 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -406.917006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.917006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.917006 (E_RNA) where: Base-Base interactions energy: -272.619 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.050 local terms energy: -134.247753 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -350.170629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.170629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.170629 (E_RNA) where: Base-Base interactions energy: -211.873 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.815 local terms energy: -137.482463 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -30.347 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: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -367.621016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.621016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.621016 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.020 local terms energy: -137.161369 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -183.145156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.145156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.145156 (E_RNA) where: Base-Base interactions energy: -75.417 where: short stacking energy: -50.550 Base-Backbone interact. energy: -0.523 local terms energy: -107.204606 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -158.218295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.218295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.218295 (E_RNA) where: Base-Base interactions energy: -73.049 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.245 local terms energy: -84.924271 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -135.260717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.260717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.260717 (E_RNA) where: Base-Base interactions energy: -58.915 where: short stacking energy: -32.886 Base-Backbone interact. energy: -1.394 local terms energy: -74.952352 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: 3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -142.498660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.498660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.498660 (E_RNA) where: Base-Base interactions energy: -50.348 where: short stacking energy: -39.318 Base-Backbone interact. energy: -1.838 local terms energy: -90.312044 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -5.330 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: 154 Temperature: 0.900000 Total energy: -443.114645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.114645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.114645 (E_RNA) where: Base-Base interactions energy: -298.076 where: short stacking energy: -128.509 Base-Backbone interact. energy: 0.630 local terms energy: -145.669085 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -453.609946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.609946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.609946 (E_RNA) where: Base-Base interactions energy: -313.632 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.211 local terms energy: -139.766396 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -418.629729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.629729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.629729 (E_RNA) where: Base-Base interactions energy: -275.455 where: short stacking energy: -123.452 Base-Backbone interact. energy: -1.327 local terms energy: -141.847215 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -35.316 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -437.425830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.425830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.425830 (E_RNA) where: Base-Base interactions energy: -294.472 where: short stacking energy: -119.572 Base-Backbone interact. energy: 2.814 local terms energy: -145.768170 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -367.948241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.948241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.948241 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.025 local terms energy: -131.314985 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -336.730986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.730986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.730986 (E_RNA) where: Base-Base interactions energy: -208.644 where: short stacking energy: -102.304 Base-Backbone interact. energy: 2.275 local terms energy: -130.361632 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -27.933 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -187.750847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.750847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.750847 (E_RNA) where: Base-Base interactions energy: -86.697 where: short stacking energy: -62.954 Base-Backbone interact. energy: 0.028 local terms energy: -101.082794 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -10.978 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: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -159.504607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.504607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.504607 (E_RNA) where: Base-Base interactions energy: -65.817 where: short stacking energy: -51.513 Base-Backbone interact. energy: -0.004 local terms energy: -93.683134 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -114.231918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.231918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.231918 (E_RNA) where: Base-Base interactions energy: -38.435 where: short stacking energy: -34.319 Base-Backbone interact. energy: -0.114 local terms energy: -75.682106 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -122.719074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.719074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.719074 (E_RNA) where: Base-Base interactions energy: -39.810 where: short stacking energy: -33.655 Base-Backbone interact. energy: -0.298 local terms energy: -82.610979 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -448.140826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.140826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.140826 (E_RNA) where: Base-Base interactions energy: -300.925 where: short stacking energy: -121.703 Base-Backbone interact. energy: -1.197 local terms energy: -146.018951 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -459.036501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.036501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.036501 (E_RNA) where: Base-Base interactions energy: -303.179 where: short stacking energy: -125.801 Base-Backbone interact. energy: -0.004 local terms energy: -155.853325 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -406.671790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.671790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.671790 (E_RNA) where: Base-Base interactions energy: -264.480 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.012 local terms energy: -142.180174 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -35.269 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -421.520710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.520710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.520710 (E_RNA) where: Base-Base interactions energy: -288.086 where: short stacking energy: -115.353 Base-Backbone interact. energy: -1.135 local terms energy: -132.299186 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -377.991628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.991628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.991628 (E_RNA) where: Base-Base interactions energy: -251.292 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.253 local terms energy: -126.446970 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -359.337609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337609 (E_RNA) where: Base-Base interactions energy: -220.012 where: short stacking energy: -89.474 Base-Backbone interact. energy: 0.445 local terms energy: -139.771238 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -179.739594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.739594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.739594 (E_RNA) where: Base-Base interactions energy: -87.698 where: short stacking energy: -62.468 Base-Backbone interact. energy: 1.370 local terms energy: -93.411916 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -153.483608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.483608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.483608 (E_RNA) where: Base-Base interactions energy: -64.285 where: short stacking energy: -39.566 Base-Backbone interact. energy: -0.807 local terms energy: -88.391517 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -124.736418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.736418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.736418 (E_RNA) where: Base-Base interactions energy: -39.037 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.418 local terms energy: -85.280708 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: 2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -155.029614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.029614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.029614 (E_RNA) where: Base-Base interactions energy: -66.133 where: short stacking energy: -42.334 Base-Backbone interact. energy: -0.749 local terms energy: -88.148001 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -476.849227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.849227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.849227 (E_RNA) where: Base-Base interactions energy: -309.069 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.003 local terms energy: -167.776977 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -443.954398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.954398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.954398 (E_RNA) where: Base-Base interactions energy: -295.700 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.290 local terms energy: -147.964463 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -410.391579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.391579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.391579 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.089 local terms energy: -148.094736 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -419.687783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.687783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.687783 (E_RNA) where: Base-Base interactions energy: -296.405 where: short stacking energy: -123.852 Base-Backbone interact. energy: -0.708 local terms energy: -122.574906 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -387.363820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.363820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.363820 (E_RNA) where: Base-Base interactions energy: -249.791 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.194 local terms energy: -137.378495 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -33.381 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -323.626447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.626447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.626447 (E_RNA) where: Base-Base interactions energy: -211.106 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.498 local terms energy: -112.023121 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -22.647 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -171.326443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.326443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.326443 (E_RNA) where: Base-Base interactions energy: -76.132 where: short stacking energy: -47.060 Base-Backbone interact. energy: -0.426 local terms energy: -94.769113 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -141.238632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.238632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.238632 (E_RNA) where: Base-Base interactions energy: -51.293 where: short stacking energy: -34.573 Base-Backbone interact. energy: -1.141 local terms energy: -88.804389 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -0.908 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -130.956913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.956913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.956913 (E_RNA) where: Base-Base interactions energy: -38.719 where: short stacking energy: -37.695 Base-Backbone interact. energy: -0.091 local terms energy: -92.147481 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -8.517 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: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -129.344223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.344223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.344223 (E_RNA) where: Base-Base interactions energy: -41.540 where: short stacking energy: -32.306 Base-Backbone interact. energy: 0.625 local terms energy: -88.429075 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: 3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -472.757613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.757613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.757613 (E_RNA) where: Base-Base interactions energy: -324.306 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.612 local terms energy: -147.839779 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -449.299713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.299713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.299713 (E_RNA) where: Base-Base interactions energy: -304.057 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.233 local terms energy: -145.010251 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -425.187429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.187429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.187429 (E_RNA) where: Base-Base interactions energy: -272.121 where: short stacking energy: -121.213 Base-Backbone interact. energy: 1.155 local terms energy: -154.221747 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -39.539 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -418.126897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.126897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.126897 (E_RNA) where: Base-Base interactions energy: -295.999 where: short stacking energy: -105.516 Base-Backbone interact. energy: -1.207 local terms energy: -120.921324 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -379.053778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.053778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.053778 (E_RNA) where: Base-Base interactions energy: -257.463 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.600 local terms energy: -120.991150 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -35.096 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -331.379770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.379770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.379770 (E_RNA) where: Base-Base interactions energy: -223.026 where: short stacking energy: -86.514 Base-Backbone interact. energy: -0.531 local terms energy: -107.823096 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -18.718 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -160.734838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.734838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.734838 (E_RNA) where: Base-Base interactions energy: -59.528 where: short stacking energy: -45.544 Base-Backbone interact. energy: -0.239 local terms energy: -100.968222 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -5.547 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -142.623367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.623367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.623367 (E_RNA) where: Base-Base interactions energy: -58.792 where: short stacking energy: -49.757 Base-Backbone interact. energy: -0.303 local terms energy: -83.527890 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -177.018816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.018816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.018816 (E_RNA) where: Base-Base interactions energy: -83.397 where: short stacking energy: -39.684 Base-Backbone interact. energy: -1.980 local terms energy: -91.641746 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -122.283456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.283456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.283456 (E_RNA) where: Base-Base interactions energy: -42.682 where: short stacking energy: -32.653 Base-Backbone interact. energy: 0.022 local terms energy: -79.623959 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: 5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -465.482587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.482587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.482587 (E_RNA) where: Base-Base interactions energy: -313.924 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.161 local terms energy: -151.397323 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -38.658 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -467.917767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.917767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.917767 (E_RNA) where: Base-Base interactions energy: -315.905 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.448 local terms energy: -151.564426 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -409.712281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.712281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.712281 (E_RNA) where: Base-Base interactions energy: -274.060 where: short stacking energy: -118.634 Base-Backbone interact. energy: -0.049 local terms energy: -135.602998 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -415.509581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.509581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.509581 (E_RNA) where: Base-Base interactions energy: -289.419 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.761 local terms energy: -125.329767 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -372.216854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.216854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216854 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.005 local terms energy: -138.005663 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -332.615351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.615351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.615351 (E_RNA) where: Base-Base interactions energy: -210.438 where: short stacking energy: -87.587 Base-Backbone interact. energy: -0.131 local terms energy: -122.045641 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -22.311 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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -183.934619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.934619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.934619 (E_RNA) where: Base-Base interactions energy: -81.347 where: short stacking energy: -69.719 Base-Backbone interact. energy: 2.686 local terms energy: -105.273525 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -153.097759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.097759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.097759 (E_RNA) where: Base-Base interactions energy: -59.981 where: short stacking energy: -36.287 Base-Backbone interact. energy: -0.970 local terms energy: -92.146919 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -7.979 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: 158 Temperature: 1.300000 Total energy: -171.931869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.931869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.931869 (E_RNA) where: Base-Base interactions energy: -99.134 where: short stacking energy: -46.814 Base-Backbone interact. energy: 0.974 local terms energy: -73.771526 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -131.542932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.542932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.542932 (E_RNA) where: Base-Base interactions energy: -47.648 where: short stacking energy: -35.409 Base-Backbone interact. energy: -0.193 local terms energy: -83.702511 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -460.011880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.011880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.011880 (E_RNA) where: Base-Base interactions energy: -311.754 where: short stacking energy: -128.552 Base-Backbone interact. energy: 1.773 local terms energy: -150.030238 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -464.790343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.790343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.790343 (E_RNA) where: Base-Base interactions energy: -311.896 where: short stacking energy: -142.774 Base-Backbone interact. energy: -1.099 local terms energy: -151.794805 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -404.173475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.173475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.173475 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -114.161 Base-Backbone interact. energy: -0.809 local terms energy: -125.805900 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -427.209113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.209113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.209113 (E_RNA) where: Base-Base interactions energy: -291.211 where: short stacking energy: -107.866 Base-Backbone interact. energy: -1.192 local terms energy: -134.806820 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -372.433623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.433623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.433623 (E_RNA) where: Base-Base interactions energy: -239.059 where: short stacking energy: -105.979 Base-Backbone interact. energy: -0.034 local terms energy: -133.340613 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -326.086722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.086722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.086722 (E_RNA) where: Base-Base interactions energy: -202.395 where: short stacking energy: -83.456 Base-Backbone interact. energy: -0.356 local terms energy: -123.335831 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -24.587 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -158.738972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.738972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.738972 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -27.907 Base-Backbone interact. energy: -0.939 local terms energy: -99.927812 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: 0.687 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -144.845371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.845371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.845371 (E_RNA) where: Base-Base interactions energy: -44.295 where: short stacking energy: -31.269 Base-Backbone interact. energy: -0.159 local terms energy: -100.390974 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -128.198462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.198462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.198462 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -18.085 Base-Backbone interact. energy: 0.812 local terms energy: -84.173506 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -127.621185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.621185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.621185 (E_RNA) where: Base-Base interactions energy: -47.733 where: short stacking energy: -29.354 Base-Backbone interact. energy: -0.270 local terms energy: -79.618767 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -477.998383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.998383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.998383 (E_RNA) where: Base-Base interactions energy: -328.916 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.142 local terms energy: -148.940569 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -44.566 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -451.825634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.825634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.825634 (E_RNA) where: Base-Base interactions energy: -303.938 where: short stacking energy: -130.900 Base-Backbone interact. energy: 0.353 local terms energy: -148.240622 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -40.380 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -425.928605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.928605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.928605 (E_RNA) where: Base-Base interactions energy: -296.145 where: short stacking energy: -106.432 Base-Backbone interact. energy: 0.052 local terms energy: -129.835649 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -408.060473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.060473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.060473 (E_RNA) where: Base-Base interactions energy: -261.179 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.230 local terms energy: -146.651433 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -331.344082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.344082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.344082 (E_RNA) where: Base-Base interactions energy: -219.131 where: short stacking energy: -88.540 Base-Backbone interact. energy: -0.401 local terms energy: -111.811307 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -364.158780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.158780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.158780 (E_RNA) where: Base-Base interactions energy: -238.158 where: short stacking energy: -112.951 Base-Backbone interact. energy: -1.134 local terms energy: -124.866886 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -153.256740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.256740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.256740 (E_RNA) where: Base-Base interactions energy: -61.235 where: short stacking energy: -54.449 Base-Backbone interact. energy: -1.584 local terms energy: -90.438254 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -18.378 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -154.851395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.851395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.851395 (E_RNA) where: Base-Base interactions energy: -67.017 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.097 local terms energy: -87.737560 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -135.398746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.398746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.398746 (E_RNA) where: Base-Base interactions energy: -49.016 where: short stacking energy: -20.332 Base-Backbone interact. energy: -0.702 local terms energy: -85.680256 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: 5.326 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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -138.041650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.041650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.041650 (E_RNA) where: Base-Base interactions energy: -41.706 where: short stacking energy: -34.676 Base-Backbone interact. energy: -0.343 local terms energy: -95.993102 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -481.787367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.787367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.787367 (E_RNA) where: Base-Base interactions energy: -327.456 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.244 local terms energy: -154.087319 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -433.726025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.726025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.726025 (E_RNA) where: Base-Base interactions energy: -292.051 where: short stacking energy: -131.758 Base-Backbone interact. energy: -0.782 local terms energy: -140.892520 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -432.447230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.447230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.447230 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -113.550 Base-Backbone interact. energy: -1.761 local terms energy: -140.120265 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -397.702380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.702380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.702380 (E_RNA) where: Base-Base interactions energy: -268.021 where: short stacking energy: -111.764 Base-Backbone interact. energy: 0.818 local terms energy: -130.498802 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -370.373903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.373903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.373903 (E_RNA) where: Base-Base interactions energy: -252.723 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.514 local terms energy: -117.136797 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -30.989 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -347.061036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.061036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.061036 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -93.108 Base-Backbone interact. energy: -0.154 local terms energy: -125.620903 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -164.047444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.047444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.047444 (E_RNA) where: Base-Base interactions energy: -77.139 where: short stacking energy: -29.841 Base-Backbone interact. energy: 0.060 local terms energy: -86.968348 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: 4.993 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -140.020712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.020712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.020712 (E_RNA) where: Base-Base interactions energy: -64.487 where: short stacking energy: -51.969 Base-Backbone interact. energy: 0.470 local terms energy: -76.003892 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: 2.467 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -150.896036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.896036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.896036 (E_RNA) where: Base-Base interactions energy: -64.438 where: short stacking energy: -64.438 Base-Backbone interact. energy: -0.257 local terms energy: -86.201129 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -16.562 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: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -124.776178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.776178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.776178 (E_RNA) where: Base-Base interactions energy: -44.291 where: short stacking energy: -33.097 Base-Backbone interact. energy: -0.527 local terms energy: -79.958183 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: 7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -481.310228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.310228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.310228 (E_RNA) where: Base-Base interactions energy: -320.808 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.488 local terms energy: -160.014198 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -437.654085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.654085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.654085 (E_RNA) where: Base-Base interactions energy: -287.659 where: short stacking energy: -121.858 Base-Backbone interact. energy: -0.257 local terms energy: -149.738818 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -433.264610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.264610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.264610 (E_RNA) where: Base-Base interactions energy: -303.502 where: short stacking energy: -110.163 Base-Backbone interact. energy: -1.294 local terms energy: -128.468564 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -33.624 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -385.187631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.187631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.187631 (E_RNA) where: Base-Base interactions energy: -250.719 where: short stacking energy: -106.671 Base-Backbone interact. energy: -0.092 local terms energy: -134.376431 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -31.198 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -369.518282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.518282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.518282 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -118.501 Base-Backbone interact. energy: -1.327 local terms energy: -129.875054 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -343.824913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.824913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.824913 (E_RNA) where: Base-Base interactions energy: -223.752 where: short stacking energy: -102.250 Base-Backbone interact. energy: -1.107 local terms energy: -118.966656 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -172.148652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.148652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.148652 (E_RNA) where: Base-Base interactions energy: -72.366 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.099 local terms energy: -99.683685 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -20.577 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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -151.914595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.914595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.914595 (E_RNA) where: Base-Base interactions energy: -64.362 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.130 local terms energy: -87.423345 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -1.724 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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -144.811385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.811385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.811385 (E_RNA) where: Base-Base interactions energy: -60.467 where: short stacking energy: -42.074 Base-Backbone interact. energy: -0.478 local terms energy: -83.865919 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -1.497 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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -145.401648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.401648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.401648 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -46.806 Base-Backbone interact. energy: -0.734 local terms energy: -95.785443 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -16.723 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -466.260024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.260024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.260024 (E_RNA) where: Base-Base interactions energy: -315.231 where: short stacking energy: -140.515 Base-Backbone interact. energy: 0.671 local terms energy: -151.699768 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -424.696359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.696359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.696359 (E_RNA) where: Base-Base interactions energy: -290.695 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.638 local terms energy: -133.362785 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -422.665763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.665763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.665763 (E_RNA) where: Base-Base interactions energy: -275.886 where: short stacking energy: -125.239 Base-Backbone interact. energy: -1.016 local terms energy: -145.763618 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -38.336 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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -393.550882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.550882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.550882 (E_RNA) where: Base-Base interactions energy: -254.493 where: short stacking energy: -111.507 Base-Backbone interact. energy: -1.846 local terms energy: -137.211838 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -390.380385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.380385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.380385 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -106.821 Base-Backbone interact. energy: 3.517 local terms energy: -124.623463 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -328.382198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.382198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.382198 (E_RNA) where: Base-Base interactions energy: -214.171 where: short stacking energy: -82.564 Base-Backbone interact. energy: -0.498 local terms energy: -113.712987 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -19.608 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -161.769826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.769826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.769826 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -46.661 Base-Backbone interact. energy: 0.903 local terms energy: -115.353493 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.392 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: 163 Temperature: 1.250000 Total energy: -149.468704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.468704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.468704 (E_RNA) where: Base-Base interactions energy: -58.312 where: short stacking energy: -47.776 Base-Backbone interact. energy: -0.172 local terms energy: -90.985425 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -134.689592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.689592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.689592 (E_RNA) where: Base-Base interactions energy: -55.738 where: short stacking energy: -38.945 Base-Backbone interact. energy: -0.386 local terms energy: -78.565449 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -7.349 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -124.727941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727941 (E_RNA) where: Base-Base interactions energy: -52.674 where: short stacking energy: -44.308 Base-Backbone interact. energy: -1.153 local terms energy: -70.900278 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -14.427 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -476.650882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.650882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.650882 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.003 local terms energy: -158.925591 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -426.340093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.340093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.340093 (E_RNA) where: Base-Base interactions energy: -296.131 where: short stacking energy: -118.896 Base-Backbone interact. energy: -0.529 local terms energy: -129.679429 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -433.113605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.113605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.113605 (E_RNA) where: Base-Base interactions energy: -285.828 where: short stacking energy: -124.914 Base-Backbone interact. energy: 0.445 local terms energy: -147.730860 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -42.214 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -392.872933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.872933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.872933 (E_RNA) where: Base-Base interactions energy: -257.416 where: short stacking energy: -123.969 Base-Backbone interact. energy: -0.324 local terms energy: -135.132898 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -37.296 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -391.257976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.257976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.257976 (E_RNA) where: Base-Base interactions energy: -252.537 where: short stacking energy: -107.716 Base-Backbone interact. energy: -1.485 local terms energy: -137.235177 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -306.550156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.550156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.550156 (E_RNA) where: Base-Base interactions energy: -189.577 where: short stacking energy: -93.443 Base-Backbone interact. energy: 0.127 local terms energy: -117.099718 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -146.338586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.338586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.338586 (E_RNA) where: Base-Base interactions energy: -59.860 where: short stacking energy: -48.084 Base-Backbone interact. energy: -0.453 local terms energy: -86.026008 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -14.671 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -148.320238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.320238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.320238 (E_RNA) where: Base-Base interactions energy: -60.191 where: short stacking energy: -44.881 Base-Backbone interact. energy: 0.007 local terms energy: -88.136848 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -146.282622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.282622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.282622 (E_RNA) where: Base-Base interactions energy: -62.457 where: short stacking energy: -32.795 Base-Backbone interact. energy: 0.801 local terms energy: -84.626841 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -129.156814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.156814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.156814 (E_RNA) where: Base-Base interactions energy: -42.700 where: short stacking energy: -37.826 Base-Backbone interact. energy: -0.128 local terms energy: -86.329257 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -9.702 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -483.530520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.530520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.530520 (E_RNA) where: Base-Base interactions energy: -325.004 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.003 local terms energy: -158.523493 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -449.878324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.878324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.878324 (E_RNA) where: Base-Base interactions energy: -299.311 where: short stacking energy: -142.278 Base-Backbone interact. energy: 0.852 local terms energy: -151.419144 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -406.239957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.239957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.239957 (E_RNA) where: Base-Base interactions energy: -273.742 where: short stacking energy: -107.008 Base-Backbone interact. energy: -1.748 local terms energy: -130.750217 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -413.057963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.057963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.057963 (E_RNA) where: Base-Base interactions energy: -283.215 where: short stacking energy: -117.709 Base-Backbone interact. energy: 0.257 local terms energy: -130.100498 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -367.302517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.302517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.302517 (E_RNA) where: Base-Base interactions energy: -236.706 where: short stacking energy: -94.055 Base-Backbone interact. energy: -0.360 local terms energy: -130.237231 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -28.472 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -323.140170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.140170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.140170 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -88.338 Base-Backbone interact. energy: -0.190 local terms energy: -117.050781 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -12.804 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: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -149.123488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.123488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.123488 (E_RNA) where: Base-Base interactions energy: -72.066 where: short stacking energy: -55.350 Base-Backbone interact. energy: -0.310 local terms energy: -76.747166 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -147.652064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.652064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.652064 (E_RNA) where: Base-Base interactions energy: -53.340 where: short stacking energy: -38.824 Base-Backbone interact. energy: 0.015 local terms energy: -94.327390 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -156.467416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.467416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.467416 (E_RNA) where: Base-Base interactions energy: -64.005 where: short stacking energy: -32.931 Base-Backbone interact. energy: -0.225 local terms energy: -92.237694 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -131.496072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.496072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.496072 (E_RNA) where: Base-Base interactions energy: -51.112 where: short stacking energy: -34.710 Base-Backbone interact. energy: 0.080 local terms energy: -80.463865 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -5.829 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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -450.240338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.240338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.240338 (E_RNA) where: Base-Base interactions energy: -292.472 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.178 local terms energy: -157.590654 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.992 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -465.547571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.547571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.547571 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.027 local terms energy: -152.578344 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -45.496 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -406.346504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.346504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.346504 (E_RNA) where: Base-Base interactions energy: -269.562 where: short stacking energy: -113.052 Base-Backbone interact. energy: 0.042 local terms energy: -136.825826 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -29.388 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -392.120071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.120071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.120071 (E_RNA) where: Base-Base interactions energy: -263.785 where: short stacking energy: -108.147 Base-Backbone interact. energy: 1.041 local terms energy: -129.376168 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -379.925940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.925940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.925940 (E_RNA) where: Base-Base interactions energy: -239.766 where: short stacking energy: -106.482 Base-Backbone interact. energy: -0.041 local terms energy: -140.118708 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -292.900275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.900275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.900275 (E_RNA) where: Base-Base interactions energy: -177.664 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.056 local terms energy: -115.179847 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -23.943 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: 166 Temperature: 1.200000 Total energy: -159.226485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.226485 (E_RNA) where: Base-Base interactions energy: -65.631 where: short stacking energy: -34.504 Base-Backbone interact. energy: -0.613 local terms energy: -92.982855 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -145.062934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.062934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.062934 (E_RNA) where: Base-Base interactions energy: -66.230 where: short stacking energy: -49.827 Base-Backbone interact. energy: 2.104 local terms energy: -80.937306 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -13.985 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -128.019581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.019581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.019581 (E_RNA) where: Base-Base interactions energy: -47.021 where: short stacking energy: -38.759 Base-Backbone interact. energy: -1.988 local terms energy: -79.011070 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -132.896711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.896711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.896711 (E_RNA) where: Base-Base interactions energy: -51.958 where: short stacking energy: -22.309 Base-Backbone interact. energy: -0.445 local terms energy: -80.493823 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: 5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -443.772351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.772351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.772351 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.068 local terms energy: -161.484856 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -480.126129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.126129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.126129 (E_RNA) where: Base-Base interactions energy: -332.735 where: short stacking energy: -150.889 Base-Backbone interact. energy: 1.312 local terms energy: -148.703890 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -403.613873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.613873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.613873 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.940 local terms energy: -131.618301 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -31.817 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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -405.894382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.894382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.894382 (E_RNA) where: Base-Base interactions energy: -274.784 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.233 local terms energy: -130.876726 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -377.366777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.366777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.366777 (E_RNA) where: Base-Base interactions energy: -237.544 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.173 local terms energy: -139.649880 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -296.953859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.953859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.953859 (E_RNA) where: Base-Base interactions energy: -205.700 where: short stacking energy: -87.773 Base-Backbone interact. energy: -0.508 local terms energy: -90.745767 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -10.475 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -210.973945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.973945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.973945 (E_RNA) where: Base-Base interactions energy: -102.046 where: short stacking energy: -58.071 Base-Backbone interact. energy: 1.453 local terms energy: -110.380685 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -21.881 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: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -156.455043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.455043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.455043 (E_RNA) where: Base-Base interactions energy: -63.582 where: short stacking energy: -43.255 Base-Backbone interact. energy: -0.969 local terms energy: -91.903894 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -144.078657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.078657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.078657 (E_RNA) where: Base-Base interactions energy: -56.027 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.875 local terms energy: -87.176615 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -143.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.620270 (E_RNA) where: Base-Base interactions energy: -41.161 where: short stacking energy: -40.296 Base-Backbone interact. energy: 1.139 local terms energy: -103.597615 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -478.839641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.839641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.839641 (E_RNA) where: Base-Base interactions energy: -316.501 where: short stacking energy: -136.281 Base-Backbone interact. energy: -0.757 local terms energy: -161.581848 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -429.891570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.891570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.891570 (E_RNA) where: Base-Base interactions energy: -283.084 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.592 local terms energy: -146.216417 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -41.184 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -408.058778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.058778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.058778 (E_RNA) where: Base-Base interactions energy: -272.046 where: short stacking energy: -107.750 Base-Backbone interact. energy: -1.036 local terms energy: -134.976737 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -409.468750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.468750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.468750 (E_RNA) where: Base-Base interactions energy: -277.848 where: short stacking energy: -112.399 Base-Backbone interact. energy: -1.201 local terms energy: -130.419620 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -362.187954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.187954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.187954 (E_RNA) where: Base-Base interactions energy: -235.566 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.224 local terms energy: -126.398461 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -325.846195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.846195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.846195 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -96.249 Base-Backbone interact. energy: -1.789 local terms energy: -115.461675 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -239.195327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.195327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.195327 (E_RNA) where: Base-Base interactions energy: -142.534 where: short stacking energy: -69.511 Base-Backbone interact. energy: -0.783 local terms energy: -95.879272 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -170.650809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.650809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.650809 (E_RNA) where: Base-Base interactions energy: -64.658 where: short stacking energy: -43.758 Base-Backbone interact. energy: -0.309 local terms energy: -105.683485 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -130.640859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.640859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.640859 (E_RNA) where: Base-Base interactions energy: -49.896 where: short stacking energy: -43.443 Base-Backbone interact. energy: -1.244 local terms energy: -79.501045 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: 6.352 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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -131.646860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.646860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.646860 (E_RNA) where: Base-Base interactions energy: -48.141 where: short stacking energy: -41.035 Base-Backbone interact. energy: -1.106 local terms energy: -82.399145 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -485.201083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.201083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.201083 (E_RNA) where: Base-Base interactions energy: -331.384 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.178 local terms energy: -153.639672 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -46.586 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -413.146697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.146697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.146697 (E_RNA) where: Base-Base interactions energy: -278.376 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.010 local terms energy: -134.761162 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -431.207528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.207528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.207528 (E_RNA) where: Base-Base interactions energy: -279.274 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.319 local terms energy: -151.614889 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -44.297 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: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -398.835073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.835073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.835073 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.096 local terms energy: -144.829211 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -377.441489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.441489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.441489 (E_RNA) where: Base-Base interactions energy: -258.471 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.432 local terms energy: -118.538728 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -305.277331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.277331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.277331 (E_RNA) where: Base-Base interactions energy: -187.554 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.579 local terms energy: -117.144737 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -263.154013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.154013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.154013 (E_RNA) where: Base-Base interactions energy: -162.874 where: short stacking energy: -64.596 Base-Backbone interact. energy: -0.713 local terms energy: -99.567256 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -147.336812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.336812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.336812 (E_RNA) where: Base-Base interactions energy: -68.704 where: short stacking energy: -40.577 Base-Backbone interact. energy: -0.230 local terms energy: -78.402744 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: 1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -144.126719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.126719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.126719 (E_RNA) where: Base-Base interactions energy: -53.955 where: short stacking energy: -51.867 Base-Backbone interact. energy: 1.149 local terms energy: -91.320184 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -144.919708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.919708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.919708 (E_RNA) where: Base-Base interactions energy: -60.619 where: short stacking energy: -44.228 Base-Backbone interact. energy: -0.157 local terms energy: -84.143282 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -12.861 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -480.828583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.828583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.828583 (E_RNA) where: Base-Base interactions energy: -325.448 where: short stacking energy: -135.837 Base-Backbone interact. energy: -0.032 local terms energy: -155.348594 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -414.147350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.147350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.147350 (E_RNA) where: Base-Base interactions energy: -278.141 where: short stacking energy: -106.140 Base-Backbone interact. energy: -0.394 local terms energy: -135.611870 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -427.626939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.626939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.626939 (E_RNA) where: Base-Base interactions energy: -289.758 where: short stacking energy: -130.934 Base-Backbone interact. energy: 0.307 local terms energy: -138.175179 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -37.903 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -403.890836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.890836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.890836 (E_RNA) where: Base-Base interactions energy: -261.733 where: short stacking energy: -128.263 Base-Backbone interact. energy: -0.156 local terms energy: -142.002233 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -341.835521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.835521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.835521 (E_RNA) where: Base-Base interactions energy: -219.735 where: short stacking energy: -106.976 Base-Backbone interact. energy: -0.748 local terms energy: -121.352098 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -380.848699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.848699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.848699 (E_RNA) where: Base-Base interactions energy: -260.896 where: short stacking energy: -107.011 Base-Backbone interact. energy: -0.442 local terms energy: -119.510774 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -254.079003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.079003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.079003 (E_RNA) where: Base-Base interactions energy: -157.053 where: short stacking energy: -74.723 Base-Backbone interact. energy: 4.839 local terms energy: -101.864346 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -163.543050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.543050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.543050 (E_RNA) where: Base-Base interactions energy: -81.481 where: short stacking energy: -40.015 Base-Backbone interact. energy: 1.380 local terms energy: -83.441179 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -155.948877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.948877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.948877 (E_RNA) where: Base-Base interactions energy: -64.480 where: short stacking energy: -31.954 Base-Backbone interact. energy: -0.027 local terms energy: -91.441152 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -10.286 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: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -136.746527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.746527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.746527 (E_RNA) where: Base-Base interactions energy: -57.905 where: short stacking energy: -36.738 Base-Backbone interact. energy: 1.445 local terms energy: -80.286827 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: 8.315 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -483.583726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.583726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.583726 (E_RNA) where: Base-Base interactions energy: -329.989 where: short stacking energy: -142.634 Base-Backbone interact. energy: -0.754 local terms energy: -152.841339 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -433.109519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.109519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.109519 (E_RNA) where: Base-Base interactions energy: -277.159 where: short stacking energy: -126.094 Base-Backbone interact. energy: 0.523 local terms energy: -156.473603 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -409.033097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.033097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.033097 (E_RNA) where: Base-Base interactions energy: -268.381 where: short stacking energy: -107.730 Base-Backbone interact. energy: -0.171 local terms energy: -140.480810 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -33.275 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -408.211216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.211216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.211216 (E_RNA) where: Base-Base interactions energy: -268.994 where: short stacking energy: -108.171 Base-Backbone interact. energy: 0.873 local terms energy: -140.090527 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -39.954 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: 171 Temperature: 1.100000 Total energy: -353.500804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.500804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.500804 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.551 local terms energy: -130.830566 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -358.205749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.205749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.205749 (E_RNA) where: Base-Base interactions energy: -235.659 where: short stacking energy: -91.916 Base-Backbone interact. energy: 1.507 local terms energy: -124.054060 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -190.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.275253 (E_RNA) where: Base-Base interactions energy: -91.177 where: short stacking energy: -60.869 Base-Backbone interact. energy: -0.207 local terms energy: -98.890873 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -171.238934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.238934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.238934 (E_RNA) where: Base-Base interactions energy: -87.700 where: short stacking energy: -46.387 Base-Backbone interact. energy: -0.697 local terms energy: -82.841800 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -134.793412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.793412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.793412 (E_RNA) where: Base-Base interactions energy: -50.036 where: short stacking energy: -29.838 Base-Backbone interact. energy: -0.141 local terms energy: -84.616412 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: 5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -123.003202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.003202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.003202 (E_RNA) where: Base-Base interactions energy: -35.224 where: short stacking energy: -32.816 Base-Backbone interact. energy: -0.403 local terms energy: -87.376017 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -473.044944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.044944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.044944 (E_RNA) where: Base-Base interactions energy: -328.716 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.660 local terms energy: -143.669324 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -46.683 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -425.901380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.901380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.901380 (E_RNA) where: Base-Base interactions energy: -289.609 where: short stacking energy: -130.408 Base-Backbone interact. energy: -1.673 local terms energy: -134.618988 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -389.950996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.950996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.950996 (E_RNA) where: Base-Base interactions energy: -257.563 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.379 local terms energy: -132.008759 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -394.201058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.201058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.201058 (E_RNA) where: Base-Base interactions energy: -268.129 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.376 local terms energy: -125.695892 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -370.259853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.259853 (E_RNA) where: Base-Base interactions energy: -257.137 where: short stacking energy: -100.061 Base-Backbone interact. energy: -1.783 local terms energy: -111.339883 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -362.905429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.905429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.905429 (E_RNA) where: Base-Base interactions energy: -248.216 where: short stacking energy: -91.134 Base-Backbone interact. energy: -0.320 local terms energy: -114.368701 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -26.206 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -170.509907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.509907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.509907 (E_RNA) where: Base-Base interactions energy: -90.239 where: short stacking energy: -58.539 Base-Backbone interact. energy: -0.382 local terms energy: -79.889198 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -142.186920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.186920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.186920 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -52.455 Base-Backbone interact. energy: -0.577 local terms energy: -84.400409 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -13.307 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: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -169.775601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.775601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.775601 (E_RNA) where: Base-Base interactions energy: -70.241 where: short stacking energy: -35.825 Base-Backbone interact. energy: -1.691 local terms energy: -97.843609 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -148.326320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.326320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.326320 (E_RNA) where: Base-Base interactions energy: -62.685 where: short stacking energy: -36.427 Base-Backbone interact. energy: 1.102 local terms energy: -86.743551 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -484.055963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.055963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.055963 (E_RNA) where: Base-Base interactions energy: -328.830 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.013 local terms energy: -155.212960 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -433.337133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.337133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.337133 (E_RNA) where: Base-Base interactions energy: -298.441 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.023 local terms energy: -134.872710 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -404.389989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.389989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.389989 (E_RNA) where: Base-Base interactions energy: -259.798 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.718 local terms energy: -143.873897 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -353.242644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.242644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.242644 (E_RNA) where: Base-Base interactions energy: -232.485 where: short stacking energy: -92.997 Base-Backbone interact. energy: -0.676 local terms energy: -120.081244 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -391.207107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.207107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.207107 (E_RNA) where: Base-Base interactions energy: -257.255 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.864 local terms energy: -133.087615 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -26.190 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -364.738943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.738943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.738943 (E_RNA) where: Base-Base interactions energy: -247.418 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.481 local terms energy: -116.839852 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -162.001387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.001387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.001387 (E_RNA) where: Base-Base interactions energy: -66.612 where: short stacking energy: -48.154 Base-Backbone interact. energy: 0.963 local terms energy: -96.352598 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -149.031042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.031042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.031042 (E_RNA) where: Base-Base interactions energy: -54.761 where: short stacking energy: -30.078 Base-Backbone interact. energy: 1.074 local terms energy: -95.344161 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -135.162733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.162733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.162733 (E_RNA) where: Base-Base interactions energy: -52.842 where: short stacking energy: -38.305 Base-Backbone interact. energy: -0.449 local terms energy: -81.871249 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -129.358061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.358061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.358061 (E_RNA) where: Base-Base interactions energy: -50.195 where: short stacking energy: -38.731 Base-Backbone interact. energy: 0.012 local terms energy: -79.174863 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -14.991 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -483.718142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.718142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.718142 (E_RNA) where: Base-Base interactions energy: -335.635 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.136 local terms energy: -147.947237 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -443.202397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.202397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.202397 (E_RNA) where: Base-Base interactions energy: -305.427 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.126 local terms energy: -137.649870 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -45.098 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -409.072922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.072922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.072922 (E_RNA) where: Base-Base interactions energy: -279.620 where: short stacking energy: -132.298 Base-Backbone interact. energy: 1.475 local terms energy: -130.927376 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -358.946918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.946918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.946918 (E_RNA) where: Base-Base interactions energy: -236.747 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.380 local terms energy: -121.820316 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -27.928 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -358.797382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.797382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.797382 (E_RNA) where: Base-Base interactions energy: -244.239 where: short stacking energy: -103.969 Base-Backbone interact. energy: -0.253 local terms energy: -114.305448 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -25.570 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: 174 Temperature: 1.150000 Total energy: -336.244216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.244216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.244216 (E_RNA) where: Base-Base interactions energy: -210.604 where: short stacking energy: -93.355 Base-Backbone interact. energy: -0.187 local terms energy: -125.453147 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.963 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: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -160.405855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.405855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.405855 (E_RNA) where: Base-Base interactions energy: -64.365 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.313 local terms energy: -95.727409 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -159.767499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.767499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.767499 (E_RNA) where: Base-Base interactions energy: -70.799 where: short stacking energy: -39.581 Base-Backbone interact. energy: -0.342 local terms energy: -88.626086 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -131.650391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.650391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.650391 (E_RNA) where: Base-Base interactions energy: -45.229 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.526 local terms energy: -85.896093 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: 0.202 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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -119.720637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.720637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.720637 (E_RNA) where: Base-Base interactions energy: -44.944 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.294 local terms energy: -74.482621 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -3.479 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -478.255422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.255422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.255422 (E_RNA) where: Base-Base interactions energy: -321.276 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.104 local terms energy: -156.875121 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -414.257694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.257694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.257694 (E_RNA) where: Base-Base interactions energy: -268.500 where: short stacking energy: -132.801 Base-Backbone interact. energy: -0.947 local terms energy: -144.809919 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -414.471711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.471711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.471711 (E_RNA) where: Base-Base interactions energy: -275.333 where: short stacking energy: -127.302 Base-Backbone interact. energy: -1.009 local terms energy: -138.130428 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -383.008875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.008875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.008875 (E_RNA) where: Base-Base interactions energy: -242.801 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.389 local terms energy: -139.818591 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -374.805807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.805807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.805807 (E_RNA) where: Base-Base interactions energy: -244.821 where: short stacking energy: -100.806 Base-Backbone interact. energy: -0.646 local terms energy: -129.339072 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -322.466126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.466126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.466126 (E_RNA) where: Base-Base interactions energy: -196.098 where: short stacking energy: -78.509 Base-Backbone interact. energy: -0.085 local terms energy: -126.282964 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -194.387609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.387609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.387609 (E_RNA) where: Base-Base interactions energy: -88.742 where: short stacking energy: -52.456 Base-Backbone interact. energy: -0.047 local terms energy: -105.598821 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -144.647997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.647997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.647997 (E_RNA) where: Base-Base interactions energy: -55.092 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.772 local terms energy: -88.783090 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -135.728694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.728694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.728694 (E_RNA) where: Base-Base interactions energy: -64.089 where: short stacking energy: -28.171 Base-Backbone interact. energy: -0.135 local terms energy: -71.504151 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -3.225 tors. eta vs tors. theta energy: -1.477 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: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -124.702838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.702838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.702838 (E_RNA) where: Base-Base interactions energy: -64.310 where: short stacking energy: -31.281 Base-Backbone interact. energy: 2.371 local terms energy: -62.763499 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -5.163 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: 4.668 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -480.225371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.225371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.225371 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.157 local terms energy: -157.559739 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -433.476950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.476950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.476950 (E_RNA) where: Base-Base interactions energy: -276.370 where: short stacking energy: -125.308 Base-Backbone interact. energy: -1.015 local terms energy: -156.091875 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -428.667427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.667427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.667427 (E_RNA) where: Base-Base interactions energy: -284.985 where: short stacking energy: -126.300 Base-Backbone interact. energy: -0.527 local terms energy: -143.154622 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -39.627 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -393.948837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.948837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.948837 (E_RNA) where: Base-Base interactions energy: -252.217 where: short stacking energy: -112.143 Base-Backbone interact. energy: -0.251 local terms energy: -141.481158 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -31.880 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -361.350969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.350969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.350969 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -85.725 Base-Backbone interact. energy: -1.143 local terms energy: -116.654306 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -320.533388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.533388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.533388 (E_RNA) where: Base-Base interactions energy: -197.755 where: short stacking energy: -85.433 Base-Backbone interact. energy: -1.180 local terms energy: -121.598432 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -155.107127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.107127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.107127 (E_RNA) where: Base-Base interactions energy: -68.762 where: short stacking energy: -47.836 Base-Backbone interact. energy: -0.315 local terms energy: -86.030215 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -139.684462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.684462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.684462 (E_RNA) where: Base-Base interactions energy: -56.175 where: short stacking energy: -43.142 Base-Backbone interact. energy: -1.040 local terms energy: -82.469639 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -15.079 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -132.184970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.184970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.184970 (E_RNA) where: Base-Base interactions energy: -44.435 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.414 local terms energy: -87.336242 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -118.983215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.983215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.983215 (E_RNA) where: Base-Base interactions energy: -36.284 where: short stacking energy: -36.252 Base-Backbone interact. energy: -0.151 local terms energy: -82.548248 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: 5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -480.070904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.070904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.070904 (E_RNA) where: Base-Base interactions energy: -314.298 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.004 local terms energy: -165.768482 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -430.220255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.220255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.220255 (E_RNA) where: Base-Base interactions energy: -283.608 where: short stacking energy: -127.322 Base-Backbone interact. energy: -0.007 local terms energy: -146.604714 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -38.010 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -431.512250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.512250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.512250 (E_RNA) where: Base-Base interactions energy: -295.822 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.602 local terms energy: -135.088883 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -377.587680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.587680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.587680 (E_RNA) where: Base-Base interactions energy: -259.804 where: short stacking energy: -98.176 Base-Backbone interact. energy: 0.550 local terms energy: -118.332861 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -401.129979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.129979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.129979 (E_RNA) where: Base-Base interactions energy: -260.355 where: short stacking energy: -111.221 Base-Backbone interact. energy: -0.037 local terms energy: -140.738819 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -325.555230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.555230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.555230 (E_RNA) where: Base-Base interactions energy: -194.491 where: short stacking energy: -91.770 Base-Backbone interact. energy: -1.421 local terms energy: -129.642872 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -29.835 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -167.611539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.611539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.611539 (E_RNA) where: Base-Base interactions energy: -61.074 where: short stacking energy: -45.552 Base-Backbone interact. energy: -0.214 local terms energy: -106.323529 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -242.070389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.070389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.070389 (E_RNA) where: Base-Base interactions energy: -150.879 where: short stacking energy: -71.423 Base-Backbone interact. energy: -0.433 local terms energy: -90.758874 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -11.330 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -146.266806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.266806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.266806 (E_RNA) where: Base-Base interactions energy: -40.314 where: short stacking energy: -38.528 Base-Backbone interact. energy: -1.367 local terms energy: -104.585510 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -13.279 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -137.702955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.702955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.702955 (E_RNA) where: Base-Base interactions energy: -61.063 where: short stacking energy: -29.581 Base-Backbone interact. energy: 0.039 local terms energy: -76.678905 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: 5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -479.154321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.154321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.154321 (E_RNA) where: Base-Base interactions energy: -319.650 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.015 local terms energy: -159.490101 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.306 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -431.899509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.899509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.899509 (E_RNA) where: Base-Base interactions energy: -283.966 where: short stacking energy: -122.650 Base-Backbone interact. energy: -0.357 local terms energy: -147.577135 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -435.321865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.321865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.321865 (E_RNA) where: Base-Base interactions energy: -282.087 where: short stacking energy: -127.511 Base-Backbone interact. energy: -0.006 local terms energy: -153.229661 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -369.972873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.972873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.972873 (E_RNA) where: Base-Base interactions energy: -240.011 where: short stacking energy: -101.333 Base-Backbone interact. energy: -0.704 local terms energy: -129.258017 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -342.140328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.140328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.140328 (E_RNA) where: Base-Base interactions energy: -225.211 where: short stacking energy: -95.527 Base-Backbone interact. energy: -0.630 local terms energy: -116.299199 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -26.661 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -365.108624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.108624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.108624 (E_RNA) where: Base-Base interactions energy: -236.258 where: short stacking energy: -101.565 Base-Backbone interact. energy: -0.026 local terms energy: -128.824408 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -243.865927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.865927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.865927 (E_RNA) where: Base-Base interactions energy: -151.149 where: short stacking energy: -61.711 Base-Backbone interact. energy: -0.182 local terms energy: -92.535058 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -149.808419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.808419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.808419 (E_RNA) where: Base-Base interactions energy: -59.333 where: short stacking energy: -47.477 Base-Backbone interact. energy: -0.546 local terms energy: -89.929007 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -136.211392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.211392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.211392 (E_RNA) where: Base-Base interactions energy: -51.430 where: short stacking energy: -46.832 Base-Backbone interact. energy: -1.056 local terms energy: -83.726050 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -17.032 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -131.116315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.116315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.116315 (E_RNA) where: Base-Base interactions energy: -52.644 where: short stacking energy: -50.650 Base-Backbone interact. energy: 2.406 local terms energy: -80.878089 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -5.778 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: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -479.225872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.225872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.225872 (E_RNA) where: Base-Base interactions energy: -323.419 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.057 local terms energy: -155.749835 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -441.016422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.016422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.016422 (E_RNA) where: Base-Base interactions energy: -294.494 where: short stacking energy: -132.587 Base-Backbone interact. energy: -0.489 local terms energy: -146.033314 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -40.913 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -429.079414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.079414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.079414 (E_RNA) where: Base-Base interactions energy: -283.390 where: short stacking energy: -121.957 Base-Backbone interact. energy: -0.730 local terms energy: -144.959297 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -36.547 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -376.109570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.109570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.109570 (E_RNA) where: Base-Base interactions energy: -254.048 where: short stacking energy: -110.961 Base-Backbone interact. energy: 0.546 local terms energy: -122.607201 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -27.533 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -350.172359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.172359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.172359 (E_RNA) where: Base-Base interactions energy: -221.153 where: short stacking energy: -104.348 Base-Backbone interact. energy: -0.973 local terms energy: -128.046104 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -326.814059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.814059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.814059 (E_RNA) where: Base-Base interactions energy: -207.859 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.192 local terms energy: -118.763872 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -23.920 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: 179 Temperature: 1.200000 Total energy: -204.833835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.833835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.833835 (E_RNA) where: Base-Base interactions energy: -111.729 where: short stacking energy: -54.749 Base-Backbone interact. energy: 0.153 local terms energy: -93.258044 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -143.012232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.012232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.012232 (E_RNA) where: Base-Base interactions energy: -49.857 where: short stacking energy: -31.557 Base-Backbone interact. energy: 0.744 local terms energy: -93.898822 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -147.404673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.404673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.404673 (E_RNA) where: Base-Base interactions energy: -69.264 where: short stacking energy: -45.884 Base-Backbone interact. energy: -0.551 local terms energy: -77.589362 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -122.495498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.495498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.495498 (E_RNA) where: Base-Base interactions energy: -40.913 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.505 local terms energy: -81.077421 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: 2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -473.439778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.439778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.439778 (E_RNA) where: Base-Base interactions energy: -314.965 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.320 local terms energy: -158.155219 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -43.539 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -431.109125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.109125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.109125 (E_RNA) where: Base-Base interactions energy: -283.948 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.492 local terms energy: -146.668325 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -417.187961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.187961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.187961 (E_RNA) where: Base-Base interactions energy: -284.108 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.092 local terms energy: -132.987392 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -396.726339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.726339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.726339 (E_RNA) where: Base-Base interactions energy: -275.038 where: short stacking energy: -107.742 Base-Backbone interact. energy: 3.336 local terms energy: -125.023573 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -354.390475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.390475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.390475 (E_RNA) where: Base-Base interactions energy: -231.821 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.321 local terms energy: -122.247776 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -340.392597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.392597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.392597 (E_RNA) where: Base-Base interactions energy: -219.561 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.169 local terms energy: -120.662623 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -215.216697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.216697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.216697 (E_RNA) where: Base-Base interactions energy: -115.579 where: short stacking energy: -65.655 Base-Backbone interact. energy: -1.298 local terms energy: -98.340357 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.780 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: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -163.144286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.144286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.144286 (E_RNA) where: Base-Base interactions energy: -69.917 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.824 local terms energy: -92.403691 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -131.826717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.826717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.826717 (E_RNA) where: Base-Base interactions energy: -54.501 where: short stacking energy: -39.808 Base-Backbone interact. energy: -1.259 local terms energy: -76.067019 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -14.836 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -123.072013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.072013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.072013 (E_RNA) where: Base-Base interactions energy: -50.851 where: short stacking energy: -41.077 Base-Backbone interact. energy: -1.302 local terms energy: -70.919429 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: 5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -482.855771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.855771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855771 (E_RNA) where: Base-Base interactions energy: -330.786 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.514 local terms energy: -151.555930 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -418.440563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.440563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.440563 (E_RNA) where: Base-Base interactions energy: -278.766 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.056 local terms energy: -139.618611 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -35.366 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -427.520258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.520258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.520258 (E_RNA) where: Base-Base interactions energy: -279.544 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.230 local terms energy: -147.746636 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -400.823411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.823411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.823411 (E_RNA) where: Base-Base interactions energy: -270.283 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.137 local terms energy: -130.403361 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -391.008780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.008780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.008780 (E_RNA) where: Base-Base interactions energy: -267.587 where: short stacking energy: -98.309 Base-Backbone interact. energy: -0.326 local terms energy: -123.095918 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -329.135933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.135933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.135933 (E_RNA) where: Base-Base interactions energy: -209.960 where: short stacking energy: -101.807 Base-Backbone interact. energy: -0.121 local terms energy: -119.055010 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -32.784 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -224.813738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.813738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.813738 (E_RNA) where: Base-Base interactions energy: -125.273 where: short stacking energy: -69.071 Base-Backbone interact. energy: -0.150 local terms energy: -99.390153 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -143.446863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.446863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.446863 (E_RNA) where: Base-Base interactions energy: -59.686 where: short stacking energy: -39.171 Base-Backbone interact. energy: -0.178 local terms energy: -83.582733 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: 0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -140.095221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.095221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.095221 (E_RNA) where: Base-Base interactions energy: -42.346 where: short stacking energy: -37.330 Base-Backbone interact. energy: -1.461 local terms energy: -96.288424 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -2.449 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -126.618369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.618369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.618369 (E_RNA) where: Base-Base interactions energy: -42.831 where: short stacking energy: -42.831 Base-Backbone interact. energy: -0.644 local terms energy: -83.143140 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -476.780871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.780871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.780871 (E_RNA) where: Base-Base interactions energy: -327.690 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.008 local terms energy: -149.083299 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -435.423261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.423261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.423261 (E_RNA) where: Base-Base interactions energy: -295.875 where: short stacking energy: -128.955 Base-Backbone interact. energy: -0.066 local terms energy: -139.482001 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -410.833905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.833905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.833905 (E_RNA) where: Base-Base interactions energy: -274.230 where: short stacking energy: -112.934 Base-Backbone interact. energy: -0.206 local terms energy: -136.397570 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -411.270078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.270078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.270078 (E_RNA) where: Base-Base interactions energy: -281.754 where: short stacking energy: -126.487 Base-Backbone interact. energy: -2.130 local terms energy: -127.385429 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -379.188330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.188330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.188330 (E_RNA) where: Base-Base interactions energy: -265.707 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.013 local terms energy: -113.468214 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -314.257573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.257573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.257573 (E_RNA) where: Base-Base interactions energy: -199.414 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.671 local terms energy: -114.172064 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -203.728938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.728938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.728938 (E_RNA) where: Base-Base interactions energy: -106.210 where: short stacking energy: -54.606 Base-Backbone interact. energy: 0.935 local terms energy: -98.454242 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -148.216324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.216324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.216324 (E_RNA) where: Base-Base interactions energy: -72.649 where: short stacking energy: -42.934 Base-Backbone interact. energy: -0.852 local terms energy: -74.714741 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -0.247 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -133.778690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.778690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.778690 (E_RNA) where: Base-Base interactions energy: -56.985 where: short stacking energy: -36.251 Base-Backbone interact. energy: -2.155 local terms energy: -74.638905 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -123.219023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.219023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.219023 (E_RNA) where: Base-Base interactions energy: -40.855 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.148 local terms energy: -82.215911 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -3.529 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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -478.471774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.471774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.471774 (E_RNA) where: Base-Base interactions energy: -323.915 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.209 local terms energy: -154.347896 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -427.319007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.319007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.319007 (E_RNA) where: Base-Base interactions energy: -279.406 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.233 local terms energy: -147.679363 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -37.861 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -411.988385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.988385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.988385 (E_RNA) where: Base-Base interactions energy: -276.062 where: short stacking energy: -121.800 Base-Backbone interact. energy: 0.579 local terms energy: -136.506154 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -411.064369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.064369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.064369 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.796 local terms energy: -142.702288 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -362.807542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.807542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.807542 (E_RNA) where: Base-Base interactions energy: -232.677 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.843 local terms energy: -129.287542 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -319.051618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.051618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.051618 (E_RNA) where: Base-Base interactions energy: -197.231 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.170 local terms energy: -121.650049 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -192.152000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.152000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.152000 (E_RNA) where: Base-Base interactions energy: -84.792 where: short stacking energy: -48.518 Base-Backbone interact. energy: -0.308 local terms energy: -107.051752 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -13.095 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: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -143.400793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.400793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.400793 (E_RNA) where: Base-Base interactions energy: -53.441 where: short stacking energy: -48.157 Base-Backbone interact. energy: -0.155 local terms energy: -89.804765 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -143.861278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.861278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.861278 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -38.314 Base-Backbone interact. energy: 0.162 local terms energy: -97.449420 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -2.777 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -127.039266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.039266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.039266 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -28.034 Base-Backbone interact. energy: 0.089 local terms energy: -87.742213 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -11.316 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -486.948251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948251 (E_RNA) where: Base-Base interactions energy: -335.532 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.539 local terms energy: -150.877498 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -45.525 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -422.923690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.923690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.923690 (E_RNA) where: Base-Base interactions energy: -285.894 where: short stacking energy: -131.587 Base-Backbone interact. energy: -0.358 local terms energy: -136.671939 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -36.997 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -435.633247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.633247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.633247 (E_RNA) where: Base-Base interactions energy: -280.077 where: short stacking energy: -131.945 Base-Backbone interact. energy: -1.068 local terms energy: -154.488074 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -41.614 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -391.732843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.732843 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -111.176 Base-Backbone interact. energy: -0.675 local terms energy: -122.693633 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -362.120748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.120748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.120748 (E_RNA) where: Base-Base interactions energy: -239.443 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.236 local terms energy: -122.441886 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -350.076508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.076508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.076508 (E_RNA) where: Base-Base interactions energy: -223.086 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.118 local terms energy: -126.871981 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -25.921 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -181.687459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.687459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.687459 (E_RNA) where: Base-Base interactions energy: -78.228 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.403 local terms energy: -103.056578 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -131.422930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.422930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.422930 (E_RNA) where: Base-Base interactions energy: -37.543 where: short stacking energy: -37.543 Base-Backbone interact. energy: 0.356 local terms energy: -94.235251 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -133.094477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.094477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.094477 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -41.572 Base-Backbone interact. energy: 0.956 local terms energy: -88.176628 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: 0.736 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -130.950855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.950855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.950855 (E_RNA) where: Base-Base interactions energy: -47.695 where: short stacking energy: -36.556 Base-Backbone interact. energy: -0.469 local terms energy: -82.786061 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -2.255 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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -483.256335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.256335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.256335 (E_RNA) where: Base-Base interactions energy: -330.593 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.062 local terms energy: -152.601298 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -459.652573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.652573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.652573 (E_RNA) where: Base-Base interactions energy: -306.079 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.329 local terms energy: -153.244518 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -411.715423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.715423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.715423 (E_RNA) where: Base-Base interactions energy: -262.928 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.160 local terms energy: -148.627640 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -375.755683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.755683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.755683 (E_RNA) where: Base-Base interactions energy: -254.251 where: short stacking energy: -106.946 Base-Backbone interact. energy: -0.159 local terms energy: -121.346184 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -356.227541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.227541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.227541 (E_RNA) where: Base-Base interactions energy: -241.262 where: short stacking energy: -89.358 Base-Backbone interact. energy: -0.434 local terms energy: -114.532025 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -21.138 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -342.187427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.187427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.187427 (E_RNA) where: Base-Base interactions energy: -199.661 where: short stacking energy: -93.460 Base-Backbone interact. energy: -1.514 local terms energy: -141.011671 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -28.828 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -161.818937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.818937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.818937 (E_RNA) where: Base-Base interactions energy: -64.087 where: short stacking energy: -49.777 Base-Backbone interact. energy: 0.437 local terms energy: -98.168518 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -156.637768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.637768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.637768 (E_RNA) where: Base-Base interactions energy: -61.634 where: short stacking energy: -46.254 Base-Backbone interact. energy: 1.975 local terms energy: -96.978303 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -7.062 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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -127.820399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.820399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.820399 (E_RNA) where: Base-Base interactions energy: -46.177 where: short stacking energy: -39.344 Base-Backbone interact. energy: -0.260 local terms energy: -81.383898 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: 2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -128.655840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.655840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.655840 (E_RNA) where: Base-Base interactions energy: -47.658 where: short stacking energy: -42.019 Base-Backbone interact. energy: -0.297 local terms energy: -80.700911 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -9.637 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -486.108561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.108561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108561 (E_RNA) where: Base-Base interactions energy: -344.728 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.394 local terms energy: -140.986284 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -440.723462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.723462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.723462 (E_RNA) where: Base-Base interactions energy: -297.193 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.307 local terms energy: -143.223616 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -399.608092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.608092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.608092 (E_RNA) where: Base-Base interactions energy: -260.159 where: short stacking energy: -110.541 Base-Backbone interact. energy: -0.625 local terms energy: -138.824244 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -396.794480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.794480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.794480 (E_RNA) where: Base-Base interactions energy: -272.549 where: short stacking energy: -100.952 Base-Backbone interact. energy: -0.227 local terms energy: -124.018573 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -374.202773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.202773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.202773 (E_RNA) where: Base-Base interactions energy: -247.330 where: short stacking energy: -103.274 Base-Backbone interact. energy: -0.652 local terms energy: -126.221601 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -29.387 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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -356.244518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.244518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.244518 (E_RNA) where: Base-Base interactions energy: -226.194 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.023 local terms energy: -130.027105 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -146.176115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.176115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.176115 (E_RNA) where: Base-Base interactions energy: -61.009 where: short stacking energy: -45.212 Base-Backbone interact. energy: -0.649 local terms energy: -84.518151 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -6.577 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -131.447579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.447579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.447579 (E_RNA) where: Base-Base interactions energy: -50.547 where: short stacking energy: -34.007 Base-Backbone interact. energy: -0.835 local terms energy: -80.065390 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -11.744 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -127.406608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.406608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.406608 (E_RNA) where: Base-Base interactions energy: -43.961 where: short stacking energy: -33.315 Base-Backbone interact. energy: -0.663 local terms energy: -82.782628 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: 0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -122.533392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.533392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.533392 (E_RNA) where: Base-Base interactions energy: -39.348 where: short stacking energy: -34.212 Base-Backbone interact. energy: 0.805 local terms energy: -83.990659 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: 6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -482.458866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.458866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.458866 (E_RNA) where: Base-Base interactions energy: -320.337 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.319 local terms energy: -161.803104 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -440.842452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.842452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.842452 (E_RNA) where: Base-Base interactions energy: -306.052 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.008 local terms energy: -134.783144 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -397.283513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.283513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.283513 (E_RNA) where: Base-Base interactions energy: -257.368 where: short stacking energy: -107.926 Base-Backbone interact. energy: -0.104 local terms energy: -139.811313 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -382.967416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.967416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.967416 (E_RNA) where: Base-Base interactions energy: -258.703 where: short stacking energy: -113.262 Base-Backbone interact. energy: -1.433 local terms energy: -122.831704 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -373.118609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.118609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.118609 (E_RNA) where: Base-Base interactions energy: -248.070 where: short stacking energy: -98.153 Base-Backbone interact. energy: -1.216 local terms energy: -123.832253 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -25.634 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -333.342516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.342516 (E_RNA) where: Base-Base interactions energy: -207.871 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.582 local terms energy: -124.889792 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -152.123895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.123895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.123895 (E_RNA) where: Base-Base interactions energy: -59.701 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.979 local terms energy: -91.443306 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -139.076313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.076313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.076313 (E_RNA) where: Base-Base interactions energy: -44.493 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.799 local terms energy: -93.784183 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -21.290 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: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -135.203559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.203559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.203559 (E_RNA) where: Base-Base interactions energy: -48.629 where: short stacking energy: -27.729 Base-Backbone interact. energy: -2.047 local terms energy: -84.528435 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: 0.027 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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -135.642200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.642200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.642200 (E_RNA) where: Base-Base interactions energy: -64.054 where: short stacking energy: -46.761 Base-Backbone interact. energy: -0.766 local terms energy: -70.822120 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -2.085 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -476.738681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.738681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.738681 (E_RNA) where: Base-Base interactions energy: -325.332 where: short stacking energy: -142.924 Base-Backbone interact. energy: 0.471 local terms energy: -151.878435 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -456.505279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.505279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.505279 (E_RNA) where: Base-Base interactions energy: -300.545 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.320 local terms energy: -155.639608 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -47.049 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -403.967098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.967098 (E_RNA) where: Base-Base interactions energy: -275.570 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.158 local terms energy: -128.239612 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -406.954135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.954135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.954135 (E_RNA) where: Base-Base interactions energy: -273.461 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.137 local terms energy: -133.356030 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -342.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.628104 (E_RNA) where: Base-Base interactions energy: -224.517 where: short stacking energy: -85.327 Base-Backbone interact. energy: 1.394 local terms energy: -119.505243 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.609 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -313.455335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.455335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.455335 (E_RNA) where: Base-Base interactions energy: -208.129 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.907 local terms energy: -104.419315 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -169.157059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.157059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.157059 (E_RNA) where: Base-Base interactions energy: -60.823 where: short stacking energy: -51.989 Base-Backbone interact. energy: 1.429 local terms energy: -109.762921 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -15.083 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: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -165.508366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.508366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.508366 (E_RNA) where: Base-Base interactions energy: -74.793 where: short stacking energy: -35.900 Base-Backbone interact. energy: -0.489 local terms energy: -90.226527 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: 3.623 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -131.100223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.100223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.100223 (E_RNA) where: Base-Base interactions energy: -57.976 where: short stacking energy: -42.946 Base-Backbone interact. energy: 1.434 local terms energy: -74.558033 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -14.984 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: 188 Temperature: 1.350000 Total energy: -139.389012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.389012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.389012 (E_RNA) where: Base-Base interactions energy: -51.732 where: short stacking energy: -32.163 Base-Backbone interact. energy: -1.494 local terms energy: -86.162308 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: 2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -480.336291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.336291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.336291 (E_RNA) where: Base-Base interactions energy: -325.883 where: short stacking energy: -140.917 Base-Backbone interact. energy: -1.698 local terms energy: -152.755158 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -450.174710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.174710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.174710 (E_RNA) where: Base-Base interactions energy: -301.783 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.006 local terms energy: -148.385293 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -414.061974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.061974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.061974 (E_RNA) where: Base-Base interactions energy: -279.554 where: short stacking energy: -112.222 Base-Backbone interact. energy: 0.638 local terms energy: -135.145993 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -409.672814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.672814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.672814 (E_RNA) where: Base-Base interactions energy: -270.311 where: short stacking energy: -114.087 Base-Backbone interact. energy: -0.187 local terms energy: -139.175490 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -362.934744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.934744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.934744 (E_RNA) where: Base-Base interactions energy: -240.022 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.124 local terms energy: -122.788322 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -337.589447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.589447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.589447 (E_RNA) where: Base-Base interactions energy: -208.074 where: short stacking energy: -96.776 Base-Backbone interact. energy: -1.350 local terms energy: -128.165973 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -175.409311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.409311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.409311 (E_RNA) where: Base-Base interactions energy: -78.074 where: short stacking energy: -54.426 Base-Backbone interact. energy: 0.893 local terms energy: -98.228164 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -6.641 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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -134.380890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.380890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.380890 (E_RNA) where: Base-Base interactions energy: -55.039 where: short stacking energy: -46.347 Base-Backbone interact. energy: -1.273 local terms energy: -78.068400 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: 2.547 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: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -153.704395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.704395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.704395 (E_RNA) where: Base-Base interactions energy: -70.059 where: short stacking energy: -39.712 Base-Backbone interact. energy: -0.523 local terms energy: -83.122447 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -130.821697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.821697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.821697 (E_RNA) where: Base-Base interactions energy: -38.587 where: short stacking energy: -33.990 Base-Backbone interact. energy: 0.135 local terms energy: -92.369736 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -16.879 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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -462.464163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.464163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.464163 (E_RNA) where: Base-Base interactions energy: -314.208 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.045 local terms energy: -148.211015 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -43.401 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: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -469.798229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.798229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.798229 (E_RNA) where: Base-Base interactions energy: -322.848 where: short stacking energy: -140.883 Base-Backbone interact. energy: -0.568 local terms energy: -146.381856 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -421.487779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.487779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.487779 (E_RNA) where: Base-Base interactions energy: -278.086 where: short stacking energy: -117.980 Base-Backbone interact. energy: -0.786 local terms energy: -142.615797 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -402.871449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.871449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.871449 (E_RNA) where: Base-Base interactions energy: -271.362 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.296 local terms energy: -131.213867 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -351.199963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.199963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.199963 (E_RNA) where: Base-Base interactions energy: -214.512 where: short stacking energy: -96.500 Base-Backbone interact. energy: -0.046 local terms energy: -136.642181 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -305.941458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.941458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.941458 (E_RNA) where: Base-Base interactions energy: -190.951 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.152 local terms energy: -114.838461 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -22.256 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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -164.953340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.953340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.953340 (E_RNA) where: Base-Base interactions energy: -65.521 where: short stacking energy: -42.485 Base-Backbone interact. energy: -0.406 local terms energy: -99.026060 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -146.097582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.097582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.097582 (E_RNA) where: Base-Base interactions energy: -52.543 where: short stacking energy: -40.985 Base-Backbone interact. energy: -0.195 local terms energy: -93.359513 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -10.565 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -142.341321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.341321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.341321 (E_RNA) where: Base-Base interactions energy: -52.253 where: short stacking energy: -33.640 Base-Backbone interact. energy: -0.821 local terms energy: -89.266908 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -137.435584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.435584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.435584 (E_RNA) where: Base-Base interactions energy: -42.551 where: short stacking energy: -37.615 Base-Backbone interact. energy: 0.533 local terms energy: -95.416927 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -458.138042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.138042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.138042 (E_RNA) where: Base-Base interactions energy: -305.844 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.247 local terms energy: -152.046548 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -479.998138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.998138 (E_RNA) where: Base-Base interactions energy: -325.522 where: short stacking energy: -144.784 Base-Backbone interact. energy: 1.507 local terms energy: -155.983233 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -415.184052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.184052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.184052 (E_RNA) where: Base-Base interactions energy: -284.424 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.981 local terms energy: -129.779260 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -386.405277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.405277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.405277 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -120.943 Base-Backbone interact. energy: 0.353 local terms energy: -140.410393 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -38.945 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: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -351.988506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.988506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.988506 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -104.395 Base-Backbone interact. energy: -0.854 local terms energy: -119.634853 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -27.401 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -317.447058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.447058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.447058 (E_RNA) where: Base-Base interactions energy: -195.787 where: short stacking energy: -75.501 Base-Backbone interact. energy: -0.612 local terms energy: -121.047637 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -141.237034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.237034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.237034 (E_RNA) where: Base-Base interactions energy: -51.190 where: short stacking energy: -28.875 Base-Backbone interact. energy: 0.099 local terms energy: -90.146916 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -15.820 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: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -140.073197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.073197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.073197 (E_RNA) where: Base-Base interactions energy: -46.550 where: short stacking energy: -45.818 Base-Backbone interact. energy: 0.281 local terms energy: -93.804103 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -8.879 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -144.175086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.175086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.175086 (E_RNA) where: Base-Base interactions energy: -50.090 where: short stacking energy: -31.125 Base-Backbone interact. energy: -0.525 local terms energy: -93.559794 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.607 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: 191 Temperature: 1.350000 Total energy: -147.984162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.984162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.984162 (E_RNA) where: Base-Base interactions energy: -50.559 where: short stacking energy: -40.026 Base-Backbone interact. energy: -0.432 local terms energy: -96.993923 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -0.690 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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -471.322150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.322150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.322150 (E_RNA) where: Base-Base interactions energy: -319.483 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.208 local terms energy: -151.631922 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -46.192 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -451.402341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.402341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.402341 (E_RNA) where: Base-Base interactions energy: -297.129 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.642 local terms energy: -153.631273 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -43.209 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -417.451627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.451627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.451627 (E_RNA) where: Base-Base interactions energy: -279.550 where: short stacking energy: -116.051 Base-Backbone interact. energy: -1.591 local terms energy: -136.311280 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -400.627099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.627099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.627099 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -118.455 Base-Backbone interact. energy: -1.432 local terms energy: -136.474895 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -348.360981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.360981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.360981 (E_RNA) where: Base-Base interactions energy: -217.235 where: short stacking energy: -87.211 Base-Backbone interact. energy: -0.331 local terms energy: -130.795443 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -321.340742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.340742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.340742 (E_RNA) where: Base-Base interactions energy: -197.253 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.949 local terms energy: -123.138808 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -144.340633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.340633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.340633 (E_RNA) where: Base-Base interactions energy: -51.508 where: short stacking energy: -48.541 Base-Backbone interact. energy: -0.308 local terms energy: -92.523886 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -143.074544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.074544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.074544 (E_RNA) where: Base-Base interactions energy: -53.323 where: short stacking energy: -33.565 Base-Backbone interact. energy: -0.278 local terms energy: -89.473295 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -141.846234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.846234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.846234 (E_RNA) where: Base-Base interactions energy: -57.381 where: short stacking energy: -27.777 Base-Backbone interact. energy: -2.155 local terms energy: -82.309914 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -7.818 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -137.973071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.973071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.973071 (E_RNA) where: Base-Base interactions energy: -51.178 where: short stacking energy: -38.181 Base-Backbone interact. energy: -1.035 local terms energy: -85.760467 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: 1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -483.039315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.039315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.039315 (E_RNA) where: Base-Base interactions energy: -325.993 where: short stacking energy: -140.032 Base-Backbone interact. energy: -0.034 local terms energy: -157.012585 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -443.848297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.848297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.848297 (E_RNA) where: Base-Base interactions energy: -304.764 where: short stacking energy: -115.532 Base-Backbone interact. energy: -1.053 local terms energy: -138.032105 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -35.120 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -440.072576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.072576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.072576 (E_RNA) where: Base-Base interactions energy: -301.099 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.003 local terms energy: -138.970380 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -40.236 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -395.695850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.695850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.695850 (E_RNA) where: Base-Base interactions energy: -262.828 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.277 local terms energy: -132.591475 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -362.303108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.303108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.303108 (E_RNA) where: Base-Base interactions energy: -236.385 where: short stacking energy: -102.277 Base-Backbone interact. energy: -0.178 local terms energy: -125.740207 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -301.833086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.833086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.833086 (E_RNA) where: Base-Base interactions energy: -193.416 where: short stacking energy: -81.519 Base-Backbone interact. energy: -2.122 local terms energy: -106.295406 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -166.051745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.051745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.051745 (E_RNA) where: Base-Base interactions energy: -64.002 where: short stacking energy: -49.761 Base-Backbone interact. energy: -0.630 local terms energy: -101.419455 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -7.199 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: 193 Temperature: 1.250000 Total energy: -154.882599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.882599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.882599 (E_RNA) where: Base-Base interactions energy: -60.749 where: short stacking energy: -41.094 Base-Backbone interact. energy: -0.124 local terms energy: -94.009668 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -136.703469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.703469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.703469 (E_RNA) where: Base-Base interactions energy: -48.698 where: short stacking energy: -43.697 Base-Backbone interact. energy: -0.065 local terms energy: -87.940811 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -126.771375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.771375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.771375 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.547 local terms energy: -92.180861 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -16.310 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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -481.881725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.881725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.881725 (E_RNA) where: Base-Base interactions energy: -323.913 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.151 local terms energy: -157.817970 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -441.609003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.609003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.609003 (E_RNA) where: Base-Base interactions energy: -295.493 where: short stacking energy: -120.837 Base-Backbone interact. energy: 0.569 local terms energy: -146.685059 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -37.557 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: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -419.794294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.794294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.794294 (E_RNA) where: Base-Base interactions energy: -273.983 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.003 local terms energy: -145.808607 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -416.893626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.893626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.893626 (E_RNA) where: Base-Base interactions energy: -277.299 where: short stacking energy: -128.290 Base-Backbone interact. energy: -0.098 local terms energy: -139.496911 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -365.869242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.869242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.869242 (E_RNA) where: Base-Base interactions energy: -238.725 where: short stacking energy: -104.243 Base-Backbone interact. energy: -0.184 local terms energy: -126.960199 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -331.825435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.825435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.825435 (E_RNA) where: Base-Base interactions energy: -213.155 where: short stacking energy: -95.706 Base-Backbone interact. energy: -0.088 local terms energy: -118.582296 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -153.563817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.563817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.563817 (E_RNA) where: Base-Base interactions energy: -45.919 where: short stacking energy: -45.296 Base-Backbone interact. energy: -0.407 local terms energy: -107.238168 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -8.171 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: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -148.417188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.417188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.417188 (E_RNA) where: Base-Base interactions energy: -57.875 where: short stacking energy: -47.788 Base-Backbone interact. energy: 0.837 local terms energy: -91.378779 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: 5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -133.500772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.500772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.500772 (E_RNA) where: Base-Base interactions energy: -50.122 where: short stacking energy: -34.754 Base-Backbone interact. energy: -0.271 local terms energy: -83.107999 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -128.178923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.178923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.178923 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -27.716 Base-Backbone interact. energy: -0.472 local terms energy: -91.778576 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -490.212651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.212651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.212651 (E_RNA) where: Base-Base interactions energy: -333.802 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.091 local terms energy: -156.319516 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -423.254733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.254733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.254733 (E_RNA) where: Base-Base interactions energy: -279.108 where: short stacking energy: -125.761 Base-Backbone interact. energy: 1.046 local terms energy: -145.192542 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -37.626 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -435.361435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.361435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.361435 (E_RNA) where: Base-Base interactions energy: -292.139 where: short stacking energy: -120.836 Base-Backbone interact. energy: 0.445 local terms energy: -143.668297 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -418.827462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.827462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.827462 (E_RNA) where: Base-Base interactions energy: -281.597 where: short stacking energy: -123.663 Base-Backbone interact. energy: -0.069 local terms energy: -137.161644 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -360.873973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.873973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.873973 (E_RNA) where: Base-Base interactions energy: -224.722 where: short stacking energy: -94.370 Base-Backbone interact. energy: -0.556 local terms energy: -135.595888 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -27.114 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -315.221679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.221679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.221679 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -86.377 Base-Backbone interact. energy: 0.179 local terms energy: -114.266503 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -23.121 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -162.432846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.432846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.432846 (E_RNA) where: Base-Base interactions energy: -87.087 where: short stacking energy: -55.561 Base-Backbone interact. energy: -0.135 local terms energy: -75.211053 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: 0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -142.145191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.145191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.145191 (E_RNA) where: Base-Base interactions energy: -53.583 where: short stacking energy: -49.821 Base-Backbone interact. energy: -0.275 local terms energy: -88.286861 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -132.356520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.356520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.356520 (E_RNA) where: Base-Base interactions energy: -50.718 where: short stacking energy: -45.968 Base-Backbone interact. energy: -0.507 local terms energy: -81.131182 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -128.840759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.840759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.840759 (E_RNA) where: Base-Base interactions energy: -46.063 where: short stacking energy: -38.746 Base-Backbone interact. energy: -0.195 local terms energy: -82.582026 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -476.819665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.819665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.819665 (E_RNA) where: Base-Base interactions energy: -322.860 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.006 local terms energy: -153.953368 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -439.197506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.197506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.197506 (E_RNA) where: Base-Base interactions energy: -281.784 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.006 local terms energy: -157.407026 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -47.262 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -437.977240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.977240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.977240 (E_RNA) where: Base-Base interactions energy: -292.583 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.003 local terms energy: -145.391684 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -407.651779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.651779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.651779 (E_RNA) where: Base-Base interactions energy: -279.008 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.306 local terms energy: -128.337398 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -28.982 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -328.907440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.907440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.907440 (E_RNA) where: Base-Base interactions energy: -213.445 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.535 local terms energy: -114.927124 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -358.789019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.789019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.789019 (E_RNA) where: Base-Base interactions energy: -233.158 where: short stacking energy: -94.069 Base-Backbone interact. energy: -0.310 local terms energy: -125.321534 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -171.337986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.337986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.337986 (E_RNA) where: Base-Base interactions energy: -74.098 where: short stacking energy: -36.403 Base-Backbone interact. energy: -2.406 local terms energy: -94.834583 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -142.059698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.059698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.059698 (E_RNA) where: Base-Base interactions energy: -50.053 where: short stacking energy: -30.046 Base-Backbone interact. energy: 0.889 local terms energy: -92.895812 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -138.164759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.164759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.164759 (E_RNA) where: Base-Base interactions energy: -56.505 where: short stacking energy: -32.246 Base-Backbone interact. energy: -0.225 local terms energy: -81.434307 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -11.899 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -144.864240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.864240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.864240 (E_RNA) where: Base-Base interactions energy: -60.705 where: short stacking energy: -59.178 Base-Backbone interact. energy: -0.121 local terms energy: -84.038580 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -6.681 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -484.321227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.321227 (E_RNA) where: Base-Base interactions energy: -329.113 where: short stacking energy: -141.567 Base-Backbone interact. energy: 0.353 local terms energy: -155.561312 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -449.050408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.050408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.050408 (E_RNA) where: Base-Base interactions energy: -295.413 where: short stacking energy: -127.962 Base-Backbone interact. energy: -0.349 local terms energy: -153.288552 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -422.733236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.733236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.733236 (E_RNA) where: Base-Base interactions energy: -273.201 where: short stacking energy: -128.103 Base-Backbone interact. energy: 0.876 local terms energy: -150.407818 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -44.522 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -409.241411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.241411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.241411 (E_RNA) where: Base-Base interactions energy: -274.650 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.531 local terms energy: -134.059699 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -370.132908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.132908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.132908 (E_RNA) where: Base-Base interactions energy: -246.261 where: short stacking energy: -108.770 Base-Backbone interact. energy: -1.177 local terms energy: -122.694795 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -325.095383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.095383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.095383 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -91.228 Base-Backbone interact. energy: 2.689 local terms energy: -133.262324 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -160.462753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.462753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.462753 (E_RNA) where: Base-Base interactions energy: -63.919 where: short stacking energy: -53.306 Base-Backbone interact. energy: 1.525 local terms energy: -98.069341 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.541 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -138.256939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.256939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.256939 (E_RNA) where: Base-Base interactions energy: -40.920 where: short stacking energy: -39.602 Base-Backbone interact. energy: 1.944 local terms energy: -99.280601 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.007 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -138.240688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.240688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.240688 (E_RNA) where: Base-Base interactions energy: -55.685 where: short stacking energy: -45.672 Base-Backbone interact. energy: -0.226 local terms energy: -82.329950 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -3.479 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -124.216122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.216122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.216122 (E_RNA) where: Base-Base interactions energy: -45.595 where: short stacking energy: -30.957 Base-Backbone interact. energy: -0.704 local terms energy: -77.916950 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: 4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -484.595079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.595079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.595079 (E_RNA) where: Base-Base interactions energy: -325.609 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.033 local terms energy: -158.952900 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -444.271091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.271091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.271091 (E_RNA) where: Base-Base interactions energy: -302.561 where: short stacking energy: -137.701 Base-Backbone interact. energy: -1.061 local terms energy: -140.649302 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -42.435 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: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -427.439172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.439172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.439172 (E_RNA) where: Base-Base interactions energy: -299.790 where: short stacking energy: -120.250 Base-Backbone interact. energy: 0.712 local terms energy: -128.361183 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -428.104709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.104709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.104709 (E_RNA) where: Base-Base interactions energy: -280.884 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.186 local terms energy: -147.034825 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -370.100300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.100300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.100300 (E_RNA) where: Base-Base interactions energy: -243.695 where: short stacking energy: -100.226 Base-Backbone interact. energy: -0.562 local terms energy: -125.843316 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -27.478 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -338.863334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.863334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.863334 (E_RNA) where: Base-Base interactions energy: -218.523 where: short stacking energy: -101.750 Base-Backbone interact. energy: -0.133 local terms energy: -120.207328 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -28.208 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -171.917273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.917273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.917273 (E_RNA) where: Base-Base interactions energy: -90.114 where: short stacking energy: -40.169 Base-Backbone interact. energy: -0.497 local terms energy: -81.306806 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -3.587 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -137.082452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.082452 (E_RNA) where: Base-Base interactions energy: -34.052 where: short stacking energy: -34.052 Base-Backbone interact. energy: -0.121 local terms energy: -102.908863 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -147.464808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.464808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.464808 (E_RNA) where: Base-Base interactions energy: -74.736 where: short stacking energy: -55.040 Base-Backbone interact. energy: -0.461 local terms energy: -72.268233 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -7.188 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: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -128.945942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.945942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.945942 (E_RNA) where: Base-Base interactions energy: -51.499 where: short stacking energy: -41.543 Base-Backbone interact. energy: -0.184 local terms energy: -77.262856 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: 0.248 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -482.994716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.994716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.994716 (E_RNA) where: Base-Base interactions energy: -329.591 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.108 local terms energy: -153.295597 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -443.513317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.513317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.513317 (E_RNA) where: Base-Base interactions energy: -286.520 where: short stacking energy: -129.321 Base-Backbone interact. energy: -0.618 local terms energy: -156.375615 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -423.358820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.358820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.358820 (E_RNA) where: Base-Base interactions energy: -276.055 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.384 local terms energy: -146.919828 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -33.137 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: 199 Temperature: 1.050000 Total energy: -405.051522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.051522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.051522 (E_RNA) where: Base-Base interactions energy: -274.266 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.012 local terms energy: -130.773326 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -40.592 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: 199 Temperature: 1.100000 Total energy: -365.240548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.240548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.240548 (E_RNA) where: Base-Base interactions energy: -236.304 where: short stacking energy: -92.170 Base-Backbone interact. energy: -1.094 local terms energy: -127.842209 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -26.323 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -354.807793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.807793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.807793 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -95.450 Base-Backbone interact. energy: 0.400 local terms energy: -126.969487 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -155.184730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.184730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.184730 (E_RNA) where: Base-Base interactions energy: -63.693 where: short stacking energy: -48.691 Base-Backbone interact. energy: -0.298 local terms energy: -91.194189 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -3.579 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -139.987159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.987159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.987159 (E_RNA) where: Base-Base interactions energy: -51.157 where: short stacking energy: -51.157 Base-Backbone interact. energy: -0.248 local terms energy: -88.582346 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -151.819479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.819479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.819479 (E_RNA) where: Base-Base interactions energy: -58.958 where: short stacking energy: -55.249 Base-Backbone interact. energy: -0.220 local terms energy: -92.641202 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -121.097228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.097228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.097228 (E_RNA) where: Base-Base interactions energy: -34.285 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.392 local terms energy: -86.420367 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -1.025 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: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -454.469539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469539 (E_RNA) where: Base-Base interactions energy: -295.616 where: short stacking energy: -136.309 Base-Backbone interact. energy: -0.370 local terms energy: -158.483853 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -477.989234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.989234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.989234 (E_RNA) where: Base-Base interactions energy: -317.773 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.500 local terms energy: -159.715741 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -432.536303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.536303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.536303 (E_RNA) where: Base-Base interactions energy: -291.707 where: short stacking energy: -111.320 Base-Backbone interact. energy: -0.297 local terms energy: -140.532184 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -417.432675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.432675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.432675 (E_RNA) where: Base-Base interactions energy: -279.415 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.009 local terms energy: -138.008415 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -42.965 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -365.693761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.693761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.693761 (E_RNA) where: Base-Base interactions energy: -229.232 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.628 local terms energy: -135.834166 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -339.490350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.490350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.490350 (E_RNA) where: Base-Base interactions energy: -216.541 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.141 local terms energy: -122.807466 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -164.143972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.143972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.143972 (E_RNA) where: Base-Base interactions energy: -69.953 where: short stacking energy: -63.056 Base-Backbone interact. energy: -0.231 local terms energy: -93.960924 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.328 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -165.933956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.933956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.933956 (E_RNA) where: Base-Base interactions energy: -63.362 where: short stacking energy: -47.647 Base-Backbone interact. energy: 0.426 local terms energy: -102.997695 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -18.894 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -136.076638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.076638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.076638 (E_RNA) where: Base-Base interactions energy: -52.334 where: short stacking energy: -40.506 Base-Backbone interact. energy: -0.505 local terms energy: -83.237809 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -8.023 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -116.995034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.995034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.995034 (E_RNA) where: Base-Base interactions energy: -44.206 where: short stacking energy: -37.068 Base-Backbone interact. energy: 2.388 local terms energy: -75.177639 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -14.547 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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -448.657732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.657732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.657732 (E_RNA) where: Base-Base interactions energy: -290.033 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.745 local terms energy: -157.879710 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -476.745954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.745954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.745954 (E_RNA) where: Base-Base interactions energy: -326.219 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.406 local terms energy: -150.121533 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -416.279213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.279213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.279213 (E_RNA) where: Base-Base interactions energy: -283.585 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.796 local terms energy: -131.898741 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -384.301633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.301633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301633 (E_RNA) where: Base-Base interactions energy: -249.681 where: short stacking energy: -107.204 Base-Backbone interact. energy: -0.203 local terms energy: -134.417729 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -34.900 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -414.895925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.895925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.895925 (E_RNA) where: Base-Base interactions energy: -274.790 where: short stacking energy: -124.485 Base-Backbone interact. energy: 1.909 local terms energy: -142.014591 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -363.135673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.135673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.135673 (E_RNA) where: Base-Base interactions energy: -243.688 where: short stacking energy: -102.855 Base-Backbone interact. energy: 2.874 local terms energy: -122.321222 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -138.967823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.967823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.967823 (E_RNA) where: Base-Base interactions energy: -54.563 where: short stacking energy: -44.247 Base-Backbone interact. energy: -0.230 local terms energy: -84.173977 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -9.637 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -136.852035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.852035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.852035 (E_RNA) where: Base-Base interactions energy: -62.893 where: short stacking energy: -40.097 Base-Backbone interact. energy: 0.253 local terms energy: -74.212171 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -7.976 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -138.999058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.999058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.999058 (E_RNA) where: Base-Base interactions energy: -46.000 where: short stacking energy: -44.616 Base-Backbone interact. energy: -0.588 local terms energy: -92.410770 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -118.344540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.344540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.344540 (E_RNA) where: Base-Base interactions energy: -30.363 where: short stacking energy: -27.646 Base-Backbone interact. energy: -0.418 local terms energy: -87.563997 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: 1.338 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: 202 Temperature: 0.900000 Total energy: -482.961540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.961540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.961540 (E_RNA) where: Base-Base interactions energy: -329.630 where: short stacking energy: -133.783 Base-Backbone interact. energy: -0.059 local terms energy: -153.272953 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -445.320079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.320079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.320079 (E_RNA) where: Base-Base interactions energy: -299.802 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.374 local terms energy: -145.143786 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -431.359884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.359884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.359884 (E_RNA) where: Base-Base interactions energy: -293.949 where: short stacking energy: -114.859 Base-Backbone interact. energy: -0.322 local terms energy: -137.088937 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -380.138585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.138585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.138585 (E_RNA) where: Base-Base interactions energy: -237.906 where: short stacking energy: -105.563 Base-Backbone interact. energy: -1.258 local terms energy: -140.974737 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -36.502 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -381.704151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.704151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.704151 (E_RNA) where: Base-Base interactions energy: -253.890 where: short stacking energy: -111.177 Base-Backbone interact. energy: 0.115 local terms energy: -127.929404 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -363.937530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.937530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.937530 (E_RNA) where: Base-Base interactions energy: -239.412 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.260 local terms energy: -124.265179 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -137.327177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.327177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.327177 (E_RNA) where: Base-Base interactions energy: -52.377 where: short stacking energy: -45.451 Base-Backbone interact. energy: -0.450 local terms energy: -84.499911 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -0.713 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -147.771255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.771255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.771255 (E_RNA) where: Base-Base interactions energy: -57.691 where: short stacking energy: -52.848 Base-Backbone interact. energy: -0.318 local terms energy: -89.762618 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -2.726 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -136.198997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.198997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.198997 (E_RNA) where: Base-Base interactions energy: -49.257 where: short stacking energy: -38.003 Base-Backbone interact. energy: 0.176 local terms energy: -87.117574 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: 2.964 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: 202 Temperature: 1.350000 Total energy: -127.040144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.040144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.040144 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -27.583 Base-Backbone interact. energy: 1.325 local terms energy: -96.114178 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -14.189 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -480.048168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.048168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048168 (E_RNA) where: Base-Base interactions energy: -323.763 where: short stacking energy: -141.094 Base-Backbone interact. energy: 2.079 local terms energy: -158.364087 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -447.192337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.192337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.192337 (E_RNA) where: Base-Base interactions energy: -316.153 where: short stacking energy: -124.235 Base-Backbone interact. energy: -0.338 local terms energy: -130.701002 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -430.228450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.228450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.228450 (E_RNA) where: Base-Base interactions energy: -275.621 where: short stacking energy: -125.500 Base-Backbone interact. energy: -0.011 local terms energy: -154.595593 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -374.833433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.833433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.833433 (E_RNA) where: Base-Base interactions energy: -243.944 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.007 local terms energy: -130.881815 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -368.251274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.251274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.251274 (E_RNA) where: Base-Base interactions energy: -238.703 where: short stacking energy: -110.136 Base-Backbone interact. energy: -1.072 local terms energy: -128.476385 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -334.641628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.641628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.641628 (E_RNA) where: Base-Base interactions energy: -211.610 where: short stacking energy: -89.250 Base-Backbone interact. energy: -0.170 local terms energy: -122.861750 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -147.788694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.788694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.788694 (E_RNA) where: Base-Base interactions energy: -42.981 where: short stacking energy: -38.868 Base-Backbone interact. energy: -1.509 local terms energy: -103.298702 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -17.238 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -143.891296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.891296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.891296 (E_RNA) where: Base-Base interactions energy: -54.319 where: short stacking energy: -52.092 Base-Backbone interact. energy: -0.548 local terms energy: -89.024481 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -11.275 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -139.764573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.764573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.764573 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -42.912 Base-Backbone interact. energy: -0.281 local terms energy: -88.150988 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -139.773851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.773851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.773851 (E_RNA) where: Base-Base interactions energy: -65.773 where: short stacking energy: -27.506 Base-Backbone interact. energy: -0.822 local terms energy: -73.178354 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -488.414856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.414856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.414856 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.575 local terms energy: -158.917359 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -42.763 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -451.444503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.444503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.444503 (E_RNA) where: Base-Base interactions energy: -316.337 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.469 local terms energy: -134.638620 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -30.269 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: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -442.036991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.036991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.036991 (E_RNA) where: Base-Base interactions energy: -284.787 where: short stacking energy: -136.381 Base-Backbone interact. energy: -0.420 local terms energy: -156.830291 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.230 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -403.309916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.309916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.309916 (E_RNA) where: Base-Base interactions energy: -265.680 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.088 local terms energy: -137.542233 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -383.075953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.075953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.075953 (E_RNA) where: Base-Base interactions energy: -249.253 where: short stacking energy: -117.778 Base-Backbone interact. energy: -1.185 local terms energy: -132.637936 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -34.761 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -329.938443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.938443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.938443 (E_RNA) where: Base-Base interactions energy: -223.979 where: short stacking energy: -102.437 Base-Backbone interact. energy: -0.514 local terms energy: -105.444708 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -21.996 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: 204 Temperature: 1.200000 Total energy: -147.891109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.891109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.891109 (E_RNA) where: Base-Base interactions energy: -60.223 where: short stacking energy: -49.328 Base-Backbone interact. energy: 0.240 local terms energy: -87.908137 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -150.645592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.645592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.645592 (E_RNA) where: Base-Base interactions energy: -63.589 where: short stacking energy: -54.774 Base-Backbone interact. energy: 1.737 local terms energy: -88.793887 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -8.968 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -126.090554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.090554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.090554 (E_RNA) where: Base-Base interactions energy: -50.176 where: short stacking energy: -35.332 Base-Backbone interact. energy: 1.823 local terms energy: -77.738006 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -15.674 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -118.799240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.799240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.799240 (E_RNA) where: Base-Base interactions energy: -43.689 where: short stacking energy: -32.229 Base-Backbone interact. energy: 0.543 local terms energy: -75.652972 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: 1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -480.814151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.814151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.814151 (E_RNA) where: Base-Base interactions energy: -317.578 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.006 local terms energy: -163.229605 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -440.388358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.388358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.388358 (E_RNA) where: Base-Base interactions energy: -298.689 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.255 local terms energy: -141.444388 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -430.628898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.628898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.628898 (E_RNA) where: Base-Base interactions energy: -287.330 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.250 local terms energy: -143.048283 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -370.068580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.068580 (E_RNA) where: Base-Base interactions energy: -235.103 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.914 local terms energy: -134.052221 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -28.023 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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -390.325860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.325860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.325860 (E_RNA) where: Base-Base interactions energy: -249.853 where: short stacking energy: -114.599 Base-Backbone interact. energy: -0.812 local terms energy: -139.660483 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -354.625390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.625390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.625390 (E_RNA) where: Base-Base interactions energy: -227.743 where: short stacking energy: -91.500 Base-Backbone interact. energy: -0.446 local terms energy: -126.436201 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -148.752777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.752777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.752777 (E_RNA) where: Base-Base interactions energy: -60.985 where: short stacking energy: -39.946 Base-Backbone interact. energy: -0.074 local terms energy: -87.693435 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -13.647 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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -152.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.687375 (E_RNA) where: Base-Base interactions energy: -63.339 where: short stacking energy: -43.943 Base-Backbone interact. energy: 0.437 local terms energy: -89.785589 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -12.010 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -132.807288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.807288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.807288 (E_RNA) where: Base-Base interactions energy: -58.264 where: short stacking energy: -29.887 Base-Backbone interact. energy: -0.715 local terms energy: -73.828901 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: 2.781 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -145.366914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.366914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.366914 (E_RNA) where: Base-Base interactions energy: -53.528 where: short stacking energy: -45.949 Base-Backbone interact. energy: 0.016 local terms energy: -91.854169 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -10.620 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -470.783044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.783044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.783044 (E_RNA) where: Base-Base interactions energy: -319.534 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.585 local terms energy: -150.664000 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -444.647443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.647443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.647443 (E_RNA) where: Base-Base interactions energy: -307.585 where: short stacking energy: -124.986 Base-Backbone interact. energy: -0.405 local terms energy: -136.657604 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -441.389914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.389914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.389914 (E_RNA) where: Base-Base interactions energy: -297.255 where: short stacking energy: -138.321 Base-Backbone interact. energy: 0.229 local terms energy: -144.364791 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -43.756 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -372.672688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.672688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.672688 (E_RNA) where: Base-Base interactions energy: -249.534 where: short stacking energy: -101.026 Base-Backbone interact. energy: 0.268 local terms energy: -123.406612 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -359.003282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.003282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.003282 (E_RNA) where: Base-Base interactions energy: -231.253 where: short stacking energy: -87.981 Base-Backbone interact. energy: 0.371 local terms energy: -128.121294 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -362.784974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.784974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.784974 (E_RNA) where: Base-Base interactions energy: -238.235 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.699 local terms energy: -123.850446 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -26.391 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -143.038099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.038099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.038099 (E_RNA) where: Base-Base interactions energy: -61.002 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.220 local terms energy: -81.815808 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -5.192 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -146.914827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.914827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.914827 (E_RNA) where: Base-Base interactions energy: -49.229 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.452 local terms energy: -97.233597 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -19.364 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -147.831821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.831821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.831821 (E_RNA) where: Base-Base interactions energy: -58.537 where: short stacking energy: -48.151 Base-Backbone interact. energy: 0.232 local terms energy: -89.526828 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -13.775 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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -130.722400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.722400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.722400 (E_RNA) where: Base-Base interactions energy: -55.809 where: short stacking energy: -30.799 Base-Backbone interact. energy: -0.081 local terms energy: -74.831685 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: 5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -472.734540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.734540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.734540 (E_RNA) where: Base-Base interactions energy: -322.003 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.559 local terms energy: -150.173062 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -48.798 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -457.100121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.100121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.100121 (E_RNA) where: Base-Base interactions energy: -298.058 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.244 local terms energy: -158.797805 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -425.872664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.872664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.872664 (E_RNA) where: Base-Base interactions energy: -300.975 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.844 local terms energy: -124.054398 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -373.081789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.081789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.081789 (E_RNA) where: Base-Base interactions energy: -237.166 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.215 local terms energy: -135.701475 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -31.365 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -342.964718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.964718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.964718 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -92.573 Base-Backbone interact. energy: -2.660 local terms energy: -132.086264 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -355.817849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.817849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.817849 (E_RNA) where: Base-Base interactions energy: -235.207 where: short stacking energy: -104.395 Base-Backbone interact. energy: 0.528 local terms energy: -121.138902 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -163.949448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.949448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.949448 (E_RNA) where: Base-Base interactions energy: -61.187 where: short stacking energy: -55.843 Base-Backbone interact. energy: 0.149 local terms energy: -102.911987 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -163.735292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.735292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.735292 (E_RNA) where: Base-Base interactions energy: -81.013 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.925 local terms energy: -81.796854 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -121.828973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.828973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.828973 (E_RNA) where: Base-Base interactions energy: -31.392 where: short stacking energy: -22.520 Base-Backbone interact. energy: -0.390 local terms energy: -90.046945 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: 6.992 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -129.198272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.198272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.198272 (E_RNA) where: Base-Base interactions energy: -44.303 where: short stacking energy: -27.511 Base-Backbone interact. energy: -0.129 local terms energy: -84.766527 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -17.149 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -465.251792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.251792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.251792 (E_RNA) where: Base-Base interactions energy: -313.718 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.592 local terms energy: -150.942361 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -451.841585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.841585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.841585 (E_RNA) where: Base-Base interactions energy: -314.474 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.183 local terms energy: -137.184527 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -418.809335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.809335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.809335 (E_RNA) where: Base-Base interactions energy: -291.020 where: short stacking energy: -106.914 Base-Backbone interact. energy: -1.047 local terms energy: -126.742548 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -26.069 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -396.312035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.312035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.312035 (E_RNA) where: Base-Base interactions energy: -256.082 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.158 local terms energy: -140.072245 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -359.755388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.755388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.755388 (E_RNA) where: Base-Base interactions energy: -244.714 where: short stacking energy: -96.350 Base-Backbone interact. energy: -1.288 local terms energy: -113.753026 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -315.217011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.217011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.217011 (E_RNA) where: Base-Base interactions energy: -202.356 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.035 local terms energy: -112.826326 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -22.216 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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -156.127990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.127990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.127990 (E_RNA) where: Base-Base interactions energy: -72.772 where: short stacking energy: -40.951 Base-Backbone interact. energy: -0.619 local terms energy: -82.737101 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -170.144828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.144828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.144828 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -56.579 Base-Backbone interact. energy: -0.095 local terms energy: -106.492681 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -138.424815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.424815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.424815 (E_RNA) where: Base-Base interactions energy: -48.625 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.850 local terms energy: -88.950450 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -1.312 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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -124.318110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.318110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.318110 (E_RNA) where: Base-Base interactions energy: -46.390 where: short stacking energy: -29.118 Base-Backbone interact. energy: -1.264 local terms energy: -76.664266 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -3.710 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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -477.809911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.809911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.809911 (E_RNA) where: Base-Base interactions energy: -327.800 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.663 local terms energy: -149.346929 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -446.841193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.841193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.841193 (E_RNA) where: Base-Base interactions energy: -294.303 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.110 local terms energy: -152.427993 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -40.126 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -422.949223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.949223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.949223 (E_RNA) where: Base-Base interactions energy: -297.313 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.261 local terms energy: -125.375018 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -32.337 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -382.093730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.093730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.093730 (E_RNA) where: Base-Base interactions energy: -253.103 where: short stacking energy: -112.842 Base-Backbone interact. energy: -0.686 local terms energy: -128.304673 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -34.461 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -356.647742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.647742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.647742 (E_RNA) where: Base-Base interactions energy: -237.780 where: short stacking energy: -84.919 Base-Backbone interact. energy: 3.068 local terms energy: -121.936079 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -22.791 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -307.363469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.363469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.363469 (E_RNA) where: Base-Base interactions energy: -193.609 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.208 local terms energy: -113.547182 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.685 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -160.112479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.112479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.112479 (E_RNA) where: Base-Base interactions energy: -58.936 where: short stacking energy: -48.191 Base-Backbone interact. energy: 1.882 local terms energy: -103.058658 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -149.125325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.125325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.125325 (E_RNA) where: Base-Base interactions energy: -58.684 where: short stacking energy: -46.280 Base-Backbone interact. energy: -0.578 local terms energy: -89.863593 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -3.969 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: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -134.745988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.745988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.745988 (E_RNA) where: Base-Base interactions energy: -53.853 where: short stacking energy: -51.173 Base-Backbone interact. energy: 0.867 local terms energy: -81.759698 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -2.177 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -115.238915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.238915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.238915 (E_RNA) where: Base-Base interactions energy: -36.450 where: short stacking energy: -26.581 Base-Backbone interact. energy: -0.434 local terms energy: -78.354968 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: 7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -472.421480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.421480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.421480 (E_RNA) where: Base-Base interactions energy: -321.111 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.239 local terms energy: -151.071242 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -433.835677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.835677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.835677 (E_RNA) where: Base-Base interactions energy: -291.068 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.323 local terms energy: -142.444547 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -430.895811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.895811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.895811 (E_RNA) where: Base-Base interactions energy: -297.782 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.673 local terms energy: -132.441386 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -373.217343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.217343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.217343 (E_RNA) where: Base-Base interactions energy: -258.612 where: short stacking energy: -103.678 Base-Backbone interact. energy: -0.352 local terms energy: -114.254044 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -362.424403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.424403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.424403 (E_RNA) where: Base-Base interactions energy: -258.082 where: short stacking energy: -106.246 Base-Backbone interact. energy: 0.925 local terms energy: -105.267139 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -315.533509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.533509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.533509 (E_RNA) where: Base-Base interactions energy: -203.763 where: short stacking energy: -81.761 Base-Backbone interact. energy: -0.347 local terms energy: -111.422788 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -188.798270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.798270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.798270 (E_RNA) where: Base-Base interactions energy: -90.517 where: short stacking energy: -51.622 Base-Backbone interact. energy: -0.884 local terms energy: -97.396724 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -155.905355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.905355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.905355 (E_RNA) where: Base-Base interactions energy: -53.666 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.113 local terms energy: -102.126867 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -139.771787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.771787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.771787 (E_RNA) where: Base-Base interactions energy: -44.053 where: short stacking energy: -42.334 Base-Backbone interact. energy: -0.023 local terms energy: -95.695586 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -3.558 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -141.678800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.678800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.678800 (E_RNA) where: Base-Base interactions energy: -55.510 where: short stacking energy: -44.122 Base-Backbone interact. energy: -0.224 local terms energy: -85.945013 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -483.340733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.340733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.340733 (E_RNA) where: Base-Base interactions energy: -328.933 where: short stacking energy: -137.760 Base-Backbone interact. energy: -0.547 local terms energy: -153.860611 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -446.115363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.115363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.115363 (E_RNA) where: Base-Base interactions energy: -298.012 where: short stacking energy: -135.848 Base-Backbone interact. energy: -0.219 local terms energy: -147.884816 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -415.826056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.826056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.826056 (E_RNA) where: Base-Base interactions energy: -283.341 where: short stacking energy: -113.179 Base-Backbone interact. energy: -0.276 local terms energy: -132.209117 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -378.230177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.230177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.230177 (E_RNA) where: Base-Base interactions energy: -243.702 where: short stacking energy: -108.203 Base-Backbone interact. energy: 2.079 local terms energy: -136.606244 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -382.233319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.233319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.233319 (E_RNA) where: Base-Base interactions energy: -250.445 where: short stacking energy: -113.843 Base-Backbone interact. energy: -0.132 local terms energy: -131.656864 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -34.944 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -334.662070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.662070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.662070 (E_RNA) where: Base-Base interactions energy: -216.631 where: short stacking energy: -79.604 Base-Backbone interact. energy: -0.697 local terms energy: -117.334030 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -152.660190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.660190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.660190 (E_RNA) where: Base-Base interactions energy: -69.694 where: short stacking energy: -52.420 Base-Backbone interact. energy: 2.736 local terms energy: -85.702216 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -151.984461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.984461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.984461 (E_RNA) where: Base-Base interactions energy: -70.533 where: short stacking energy: -66.178 Base-Backbone interact. energy: -0.489 local terms energy: -80.962439 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -143.841121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.841121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.841121 (E_RNA) where: Base-Base interactions energy: -51.530 where: short stacking energy: -47.632 Base-Backbone interact. energy: -0.268 local terms energy: -92.043052 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -8.146 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: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -127.247201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.247201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.247201 (E_RNA) where: Base-Base interactions energy: -42.086 where: short stacking energy: -33.630 Base-Backbone interact. energy: -0.302 local terms energy: -84.858977 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: 1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -470.401199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.401199 (E_RNA) where: Base-Base interactions energy: -316.867 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.064 local terms energy: -153.469780 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -439.135519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.135519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.135519 (E_RNA) where: Base-Base interactions energy: -288.481 where: short stacking energy: -128.651 Base-Backbone interact. energy: -0.033 local terms energy: -150.621404 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -411.128839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.128839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.128839 (E_RNA) where: Base-Base interactions energy: -280.339 where: short stacking energy: -115.520 Base-Backbone interact. energy: -0.556 local terms energy: -130.233265 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -31.217 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -381.837658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.837658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.837658 (E_RNA) where: Base-Base interactions energy: -263.479 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.046 local terms energy: -118.312119 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -376.326147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.326147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.326147 (E_RNA) where: Base-Base interactions energy: -251.147 where: short stacking energy: -122.956 Base-Backbone interact. energy: -0.360 local terms energy: -124.819393 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -37.057 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -341.047283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.047283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047283 (E_RNA) where: Base-Base interactions energy: -216.243 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.112 local terms energy: -124.692603 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -167.027111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.027111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.027111 (E_RNA) where: Base-Base interactions energy: -72.520 where: short stacking energy: -54.898 Base-Backbone interact. energy: -0.652 local terms energy: -93.854897 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -12.962 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -147.279739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.279739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.279739 (E_RNA) where: Base-Base interactions energy: -49.555 where: short stacking energy: -42.383 Base-Backbone interact. energy: -0.202 local terms energy: -97.522478 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -14.242 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -144.856775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.856775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.856775 (E_RNA) where: Base-Base interactions energy: -53.642 where: short stacking energy: -44.355 Base-Backbone interact. energy: 0.986 local terms energy: -92.200203 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -138.601016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.601016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.601016 (E_RNA) where: Base-Base interactions energy: -38.450 where: short stacking energy: -34.749 Base-Backbone interact. energy: -0.321 local terms energy: -99.830050 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -474.985369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.985369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.985369 (E_RNA) where: Base-Base interactions energy: -316.560 where: short stacking energy: -141.487 Base-Backbone interact. energy: -0.104 local terms energy: -158.321410 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -47.914 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -430.806261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.806261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.806261 (E_RNA) where: Base-Base interactions energy: -291.240 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.320 local terms energy: -139.246216 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -435.768926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.768926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.768926 (E_RNA) where: Base-Base interactions energy: -288.538 where: short stacking energy: -130.040 Base-Backbone interact. energy: -0.621 local terms energy: -146.609731 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -383.394636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.394636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.394636 (E_RNA) where: Base-Base interactions energy: -248.922 where: short stacking energy: -104.658 Base-Backbone interact. energy: -0.195 local terms energy: -134.277204 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -368.755696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.755696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.755696 (E_RNA) where: Base-Base interactions energy: -240.364 where: short stacking energy: -100.398 Base-Backbone interact. energy: -1.020 local terms energy: -127.371390 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -321.921196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.921196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.921196 (E_RNA) where: Base-Base interactions energy: -211.963 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.832 local terms energy: -109.126460 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -150.945238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.945238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.945238 (E_RNA) where: Base-Base interactions energy: -69.098 where: short stacking energy: -50.312 Base-Backbone interact. energy: -0.633 local terms energy: -81.214270 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: 1.838 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -175.721513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.721513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.721513 (E_RNA) where: Base-Base interactions energy: -83.993 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.571 local terms energy: -91.157658 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -139.510778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.510778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.510778 (E_RNA) where: Base-Base interactions energy: -49.127 where: short stacking energy: -47.640 Base-Backbone interact. energy: 0.285 local terms energy: -90.669231 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -9.491 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: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -128.044574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.044574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.044574 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -34.820 Base-Backbone interact. energy: -0.103 local terms energy: -87.342084 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -9.630 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -472.751002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.751002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.751002 (E_RNA) where: Base-Base interactions energy: -332.617 where: short stacking energy: -140.621 Base-Backbone interact. energy: -0.220 local terms energy: -139.914629 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -45.607 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: 214 Temperature: 0.950000 Total energy: -441.261470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.261470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.261470 (E_RNA) where: Base-Base interactions energy: -307.979 where: short stacking energy: -121.072 Base-Backbone interact. energy: 0.799 local terms energy: -134.081474 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -432.337307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.337307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.337307 (E_RNA) where: Base-Base interactions energy: -278.419 where: short stacking energy: -130.730 Base-Backbone interact. energy: -0.269 local terms energy: -153.648953 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -39.032 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -390.270324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.270324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.270324 (E_RNA) where: Base-Base interactions energy: -249.257 where: short stacking energy: -101.312 Base-Backbone interact. energy: -1.015 local terms energy: -139.998203 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -394.389625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.389625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.389625 (E_RNA) where: Base-Base interactions energy: -247.315 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.694 local terms energy: -146.380955 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -329.542878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.542878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.542878 (E_RNA) where: Base-Base interactions energy: -220.747 where: short stacking energy: -80.904 Base-Backbone interact. energy: 0.423 local terms energy: -109.219038 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -14.346 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -178.492799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.492799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.492799 (E_RNA) where: Base-Base interactions energy: -75.489 where: short stacking energy: -46.374 Base-Backbone interact. energy: -0.882 local terms energy: -102.122356 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -14.887 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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -144.409358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.409358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.409358 (E_RNA) where: Base-Base interactions energy: -47.443 where: short stacking energy: -47.291 Base-Backbone interact. energy: 3.595 local terms energy: -100.561520 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -144.507278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.507278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.507278 (E_RNA) where: Base-Base interactions energy: -55.696 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.563 local terms energy: -88.248212 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -131.318765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.318765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.318765 (E_RNA) where: Base-Base interactions energy: -52.607 where: short stacking energy: -38.496 Base-Backbone interact. energy: 0.673 local terms energy: -79.384102 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -9.606 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -487.499939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.499939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.499939 (E_RNA) where: Base-Base interactions energy: -331.075 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.693 local terms energy: -155.731585 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -45.989 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: 215 Temperature: 0.950000 Total energy: -442.566325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.566325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.566325 (E_RNA) where: Base-Base interactions energy: -289.267 where: short stacking energy: -133.252 Base-Backbone interact. energy: -0.007 local terms energy: -153.293005 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -41.451 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -435.659506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.659506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.659506 (E_RNA) where: Base-Base interactions energy: -290.175 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.882 local terms energy: -144.603023 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -397.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.165408 (E_RNA) where: Base-Base interactions energy: -259.366 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.087 local terms energy: -137.712286 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -399.398513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.398513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.398513 (E_RNA) where: Base-Base interactions energy: -273.343 where: short stacking energy: -101.113 Base-Backbone interact. energy: 2.238 local terms energy: -128.294200 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -337.831341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.831341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.831341 (E_RNA) where: Base-Base interactions energy: -218.542 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.186 local terms energy: -119.102643 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -152.589786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.589786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.589786 (E_RNA) where: Base-Base interactions energy: -69.782 where: short stacking energy: -39.434 Base-Backbone interact. energy: -0.719 local terms energy: -82.088836 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: 0.533 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -135.076740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.076740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.076740 (E_RNA) where: Base-Base interactions energy: -39.953 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.485 local terms energy: -94.638700 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -13.746 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -144.225552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.225552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.225552 (E_RNA) where: Base-Base interactions energy: -55.913 where: short stacking energy: -42.026 Base-Backbone interact. energy: -0.390 local terms energy: -87.922741 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -12.742 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -124.320361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.320361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.320361 (E_RNA) where: Base-Base interactions energy: -40.395 where: short stacking energy: -40.220 Base-Backbone interact. energy: 1.069 local terms energy: -84.994058 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: 1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -479.120892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.120892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.120892 (E_RNA) where: Base-Base interactions energy: -326.434 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.013 local terms energy: -152.673779 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -446.819752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.819752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.819752 (E_RNA) where: Base-Base interactions energy: -299.431 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.006 local terms energy: -147.383470 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -421.205907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.205907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.205907 (E_RNA) where: Base-Base interactions energy: -273.212 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.238 local terms energy: -147.755115 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -37.447 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -423.138533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.138533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.138533 (E_RNA) where: Base-Base interactions energy: -281.640 where: short stacking energy: -116.200 Base-Backbone interact. energy: -1.342 local terms energy: -140.156995 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -401.035992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.035992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.035992 (E_RNA) where: Base-Base interactions energy: -273.990 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.226 local terms energy: -126.819978 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -30.668 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -357.779757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.779757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.779757 (E_RNA) where: Base-Base interactions energy: -232.517 where: short stacking energy: -110.888 Base-Backbone interact. energy: -1.568 local terms energy: -123.694556 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -31.805 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -183.286360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.286360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.286360 (E_RNA) where: Base-Base interactions energy: -89.671 where: short stacking energy: -50.760 Base-Backbone interact. energy: -1.114 local terms energy: -92.501205 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -12.817 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: 216 Temperature: 1.250000 Total energy: -174.552619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.552619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.552619 (E_RNA) where: Base-Base interactions energy: -76.386 where: short stacking energy: -51.820 Base-Backbone interact. energy: -1.400 local terms energy: -96.766294 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -149.514731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.514731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.514731 (E_RNA) where: Base-Base interactions energy: -64.408 where: short stacking energy: -53.114 Base-Backbone interact. energy: -0.688 local terms energy: -84.418732 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.072 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: 216 Temperature: 1.350000 Total energy: -122.488183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.488183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.488183 (E_RNA) where: Base-Base interactions energy: -50.738 where: short stacking energy: -32.387 Base-Backbone interact. energy: -0.332 local terms energy: -71.417748 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -7.916 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -478.628164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.628164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.628164 (E_RNA) where: Base-Base interactions energy: -325.534 where: short stacking energy: -137.956 Base-Backbone interact. energy: -0.518 local terms energy: -152.576316 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -453.257352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.257352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.257352 (E_RNA) where: Base-Base interactions energy: -300.940 where: short stacking energy: -138.891 Base-Backbone interact. energy: 0.075 local terms energy: -152.391951 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -417.350369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.350369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.350369 (E_RNA) where: Base-Base interactions energy: -281.196 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.202 local terms energy: -135.953153 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -407.502366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.502366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.502366 (E_RNA) where: Base-Base interactions energy: -283.041 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.446 local terms energy: -124.015368 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -29.685 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -391.571056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.571056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.571056 (E_RNA) where: Base-Base interactions energy: -275.025 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.309 local terms energy: -116.237047 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -31.323 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -317.291375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.291375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.291375 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -77.369 Base-Backbone interact. energy: -1.259 local terms energy: -103.694967 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -256.982578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.982578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.982578 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -68.765 Base-Backbone interact. energy: -0.835 local terms energy: -105.646136 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -150.060111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.060111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.060111 (E_RNA) where: Base-Base interactions energy: -78.699 where: short stacking energy: -38.424 Base-Backbone interact. energy: 2.018 local terms energy: -73.378436 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: 4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -162.960378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.960378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.960378 (E_RNA) where: Base-Base interactions energy: -61.082 where: short stacking energy: -52.789 Base-Backbone interact. energy: -1.071 local terms energy: -100.807615 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -126.911020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.911020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.911020 (E_RNA) where: Base-Base interactions energy: -48.832 where: short stacking energy: -41.387 Base-Backbone interact. energy: -0.506 local terms energy: -77.573535 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: 6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -480.543260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.543260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.543260 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.113 local terms energy: -149.844797 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -46.934 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -440.795752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.795752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.795752 (E_RNA) where: Base-Base interactions energy: -287.352 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.751 local terms energy: -152.692872 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -395.200750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.200750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.200750 (E_RNA) where: Base-Base interactions energy: -269.057 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.388 local terms energy: -125.755191 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -398.759402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.759402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.759402 (E_RNA) where: Base-Base interactions energy: -278.158 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.612 local terms energy: -119.990214 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -25.608 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -381.636813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.636813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.636813 (E_RNA) where: Base-Base interactions energy: -265.786 where: short stacking energy: -99.611 Base-Backbone interact. energy: 0.210 local terms energy: -116.061064 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -280.556380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.556380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.556380 (E_RNA) where: Base-Base interactions energy: -170.934 where: short stacking energy: -70.274 Base-Backbone interact. energy: 1.331 local terms energy: -110.952858 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -230.150435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.150435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.150435 (E_RNA) where: Base-Base interactions energy: -130.585 where: short stacking energy: -57.087 Base-Backbone interact. energy: -0.195 local terms energy: -99.370323 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -8.967 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: 218 Temperature: 1.250000 Total energy: -145.137742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.137742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.137742 (E_RNA) where: Base-Base interactions energy: -62.101 where: short stacking energy: -50.419 Base-Backbone interact. energy: 0.044 local terms energy: -83.080879 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: 1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -135.903769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.903769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.903769 (E_RNA) where: Base-Base interactions energy: -45.254 where: short stacking energy: -37.497 Base-Backbone interact. energy: -0.595 local terms energy: -90.054123 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.346 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -120.035217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.035217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.035217 (E_RNA) where: Base-Base interactions energy: -42.240 where: short stacking energy: -24.091 Base-Backbone interact. energy: -1.432 local terms energy: -76.363354 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -15.356 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -481.617316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.617316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.617316 (E_RNA) where: Base-Base interactions energy: -322.766 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.284 local terms energy: -158.566956 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -44.855 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: 219 Temperature: 0.950000 Total energy: -440.196147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.196147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.196147 (E_RNA) where: Base-Base interactions energy: -290.820 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.279 local terms energy: -149.096457 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -43.290 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: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -422.439327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.439327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.439327 (E_RNA) where: Base-Base interactions energy: -282.523 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.199 local terms energy: -139.717180 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -402.633112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.633112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.633112 (E_RNA) where: Base-Base interactions energy: -269.801 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.373 local terms energy: -132.458525 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -366.886071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.886071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.886071 (E_RNA) where: Base-Base interactions energy: -238.386 where: short stacking energy: -106.840 Base-Backbone interact. energy: -0.430 local terms energy: -128.069970 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -236.735286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.735286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.735286 (E_RNA) where: Base-Base interactions energy: -126.681 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.409 local terms energy: -109.645264 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -20.432 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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -269.412146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.412146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.412146 (E_RNA) where: Base-Base interactions energy: -165.829 where: short stacking energy: -72.501 Base-Backbone interact. energy: -0.200 local terms energy: -103.383113 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -157.754312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.754312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.754312 (E_RNA) where: Base-Base interactions energy: -80.759 where: short stacking energy: -49.351 Base-Backbone interact. energy: 0.631 local terms energy: -77.626124 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -11.326 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -140.522988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.522988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.522988 (E_RNA) where: Base-Base interactions energy: -61.275 where: short stacking energy: -35.643 Base-Backbone interact. energy: -0.338 local terms energy: -78.909550 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -2.685 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -136.821299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.821299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.821299 (E_RNA) where: Base-Base interactions energy: -52.443 where: short stacking energy: -27.633 Base-Backbone interact. energy: -0.244 local terms energy: -84.133894 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: 3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -476.117893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.117893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.117893 (E_RNA) where: Base-Base interactions energy: -325.179 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.028 local terms energy: -150.910735 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -447.570974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.570974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.570974 (E_RNA) where: Base-Base interactions energy: -296.569 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.585 local terms energy: -150.417370 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -410.433558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.433558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.433558 (E_RNA) where: Base-Base interactions energy: -273.952 where: short stacking energy: -116.667 Base-Backbone interact. energy: -0.339 local terms energy: -136.142312 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -35.278 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -402.996043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.996043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.996043 (E_RNA) where: Base-Base interactions energy: -278.418 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.229 local terms energy: -124.348498 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -31.198 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -375.063160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.063160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.063160 (E_RNA) where: Base-Base interactions energy: -236.562 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.103 local terms energy: -138.398292 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -248.891815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.891815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.891815 (E_RNA) where: Base-Base interactions energy: -147.459 where: short stacking energy: -66.113 Base-Backbone interact. energy: 3.758 local terms energy: -105.190355 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -13.290 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: 220 Temperature: 1.200000 Total energy: -288.797821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.797821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.797821 (E_RNA) where: Base-Base interactions energy: -175.152 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.910 local terms energy: -112.735966 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -15.690 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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -187.477156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.477156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.477156 (E_RNA) where: Base-Base interactions energy: -95.243 where: short stacking energy: -61.124 Base-Backbone interact. energy: 0.105 local terms energy: -92.339072 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -145.184753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.184753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.184753 (E_RNA) where: Base-Base interactions energy: -52.570 where: short stacking energy: -45.136 Base-Backbone interact. energy: -0.228 local terms energy: -92.386828 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: 3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -128.507007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.507007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.507007 (E_RNA) where: Base-Base interactions energy: -31.664 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.501 local terms energy: -96.342279 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -13.419 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -482.052045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.052045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.052045 (E_RNA) where: Base-Base interactions energy: -329.550 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.013 local terms energy: -152.489031 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -429.250000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.250000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.250000 (E_RNA) where: Base-Base interactions energy: -279.366 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.886 local terms energy: -148.997704 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -421.668713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.668713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.668713 (E_RNA) where: Base-Base interactions energy: -276.211 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.108 local terms energy: -145.349509 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -38.973 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -384.756251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.756251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.756251 (E_RNA) where: Base-Base interactions energy: -252.207 where: short stacking energy: -106.411 Base-Backbone interact. energy: 0.670 local terms energy: -133.219906 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -357.407406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.407406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.407406 (E_RNA) where: Base-Base interactions energy: -234.847 where: short stacking energy: -98.554 Base-Backbone interact. energy: -0.666 local terms energy: -121.894264 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -32.233 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -314.521111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.521111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.521111 (E_RNA) where: Base-Base interactions energy: -193.689 where: short stacking energy: -83.310 Base-Backbone interact. energy: 0.477 local terms energy: -121.309432 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -26.451 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: 221 Temperature: 1.200000 Total energy: -229.164074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.164074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.164074 (E_RNA) where: Base-Base interactions energy: -119.302 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.164 local terms energy: -109.697444 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -170.823692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.823692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.823692 (E_RNA) where: Base-Base interactions energy: -76.652 where: short stacking energy: -50.268 Base-Backbone interact. energy: -0.639 local terms energy: -93.533305 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -15.675 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -151.268531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.268531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.268531 (E_RNA) where: Base-Base interactions energy: -79.416 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.962 local terms energy: -70.890309 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -7.044 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: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -135.856240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.856240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.856240 (E_RNA) where: Base-Base interactions energy: -65.667 where: short stacking energy: -30.570 Base-Backbone interact. energy: 0.914 local terms energy: -71.102895 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: 8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -490.649681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.649681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.649681 (E_RNA) where: Base-Base interactions energy: -327.338 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.134 local terms energy: -163.177783 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -430.619523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.619523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.619523 (E_RNA) where: Base-Base interactions energy: -296.577 where: short stacking energy: -119.720 Base-Backbone interact. energy: 0.561 local terms energy: -134.603275 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -36.878 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -412.134141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.134141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.134141 (E_RNA) where: Base-Base interactions energy: -266.967 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.322 local terms energy: -144.845333 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -39.141 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -385.365224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.365224 (E_RNA) where: Base-Base interactions energy: -251.546 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.292 local terms energy: -133.526757 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -28.693 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -370.634812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.634812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.634812 (E_RNA) where: Base-Base interactions energy: -251.209 where: short stacking energy: -116.420 Base-Backbone interact. energy: 0.420 local terms energy: -119.845906 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -289.118713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.118713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.118713 (E_RNA) where: Base-Base interactions energy: -168.383 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.959 local terms energy: -119.777014 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.465 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: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -238.760584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.760584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.760584 (E_RNA) where: Base-Base interactions energy: -120.997 where: short stacking energy: -68.665 Base-Backbone interact. energy: -0.660 local terms energy: -117.103519 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.987 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: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -159.738539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.738539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.738539 (E_RNA) where: Base-Base interactions energy: -56.885 where: short stacking energy: -38.126 Base-Backbone interact. energy: -0.317 local terms energy: -102.536667 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -4.452 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -138.062180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.062180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.062180 (E_RNA) where: Base-Base interactions energy: -64.411 where: short stacking energy: -51.045 Base-Backbone interact. energy: -0.663 local terms energy: -72.988192 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -5.800 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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -136.864691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.864691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.864691 (E_RNA) where: Base-Base interactions energy: -67.074 where: short stacking energy: -51.331 Base-Backbone interact. energy: -0.111 local terms energy: -69.679955 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -485.911001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.911001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.911001 (E_RNA) where: Base-Base interactions energy: -326.770 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.010 local terms energy: -159.130757 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -419.124098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.124098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.124098 (E_RNA) where: Base-Base interactions energy: -285.887 where: short stacking energy: -124.046 Base-Backbone interact. energy: -0.224 local terms energy: -133.013170 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -429.872451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.872451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.872451 (E_RNA) where: Base-Base interactions energy: -283.431 where: short stacking energy: -122.705 Base-Backbone interact. energy: -1.020 local terms energy: -145.421247 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -384.095800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.095800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.095800 (E_RNA) where: Base-Base interactions energy: -244.585 where: short stacking energy: -107.423 Base-Backbone interact. energy: 0.467 local terms energy: -139.977698 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -390.458874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.458874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.458874 (E_RNA) where: Base-Base interactions energy: -269.343 where: short stacking energy: -98.928 Base-Backbone interact. energy: -0.597 local terms energy: -120.518867 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -300.989298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.989298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.989298 (E_RNA) where: Base-Base interactions energy: -186.719 where: short stacking energy: -86.468 Base-Backbone interact. energy: 0.137 local terms energy: -114.407403 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -214.385952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.385952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.385952 (E_RNA) where: Base-Base interactions energy: -107.094 where: short stacking energy: -60.284 Base-Backbone interact. energy: -0.101 local terms energy: -107.190584 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -14.575 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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -140.362332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.362332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.362332 (E_RNA) where: Base-Base interactions energy: -48.463 where: short stacking energy: -46.826 Base-Backbone interact. energy: 3.952 local terms energy: -95.850618 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -148.924497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.924497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.924497 (E_RNA) where: Base-Base interactions energy: -61.742 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.326 local terms energy: -86.855918 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -15.854 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: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -133.502931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.502931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.502931 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -24.562 Base-Backbone interact. energy: 0.047 local terms energy: -87.062123 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -481.006530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.006530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.006530 (E_RNA) where: Base-Base interactions energy: -326.919 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.419 local terms energy: -153.668391 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -416.993165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.993165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.993165 (E_RNA) where: Base-Base interactions energy: -286.587 where: short stacking energy: -117.591 Base-Backbone interact. energy: -0.256 local terms energy: -130.150271 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -445.213474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.213474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.213474 (E_RNA) where: Base-Base interactions energy: -291.898 where: short stacking energy: -139.219 Base-Backbone interact. energy: -0.997 local terms energy: -152.318793 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -375.511016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.511016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.511016 (E_RNA) where: Base-Base interactions energy: -246.419 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.057 local terms energy: -129.034938 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -384.885978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.885978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.885978 (E_RNA) where: Base-Base interactions energy: -265.308 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.391 local terms energy: -119.186994 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -30.694 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -301.647445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.647445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.647445 (E_RNA) where: Base-Base interactions energy: -192.067 where: short stacking energy: -72.460 Base-Backbone interact. energy: -0.794 local terms energy: -108.787074 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -19.628 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -225.347663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.347663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.347663 (E_RNA) where: Base-Base interactions energy: -128.732 where: short stacking energy: -80.570 Base-Backbone interact. energy: -0.434 local terms energy: -96.181480 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -142.670024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.670024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.670024 (E_RNA) where: Base-Base interactions energy: -61.299 where: short stacking energy: -44.721 Base-Backbone interact. energy: -0.692 local terms energy: -80.679584 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: 2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -143.297665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.297665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.297665 (E_RNA) where: Base-Base interactions energy: -49.717 where: short stacking energy: -41.450 Base-Backbone interact. energy: -0.352 local terms energy: -93.229232 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -130.308121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.308121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.308121 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.322 local terms energy: -81.593232 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: 8.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -478.608380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.608380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608380 (E_RNA) where: Base-Base interactions energy: -335.867 where: short stacking energy: -141.224 Base-Backbone interact. energy: -1.034 local terms energy: -141.707356 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -44.135 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: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -448.437288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.437288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.437288 (E_RNA) where: Base-Base interactions energy: -297.967 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.915 local terms energy: -149.555100 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -45.072 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -403.753861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.753861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.753861 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.274 local terms energy: -126.716235 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -28.694 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -388.428308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.428308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.428308 (E_RNA) where: Base-Base interactions energy: -246.908 where: short stacking energy: -109.996 Base-Backbone interact. energy: 1.191 local terms energy: -142.711845 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -395.944714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.944714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.944714 (E_RNA) where: Base-Base interactions energy: -269.764 where: short stacking energy: -112.361 Base-Backbone interact. energy: -0.169 local terms energy: -126.012020 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -31.549 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -272.537319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.537319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.537319 (E_RNA) where: Base-Base interactions energy: -166.597 where: short stacking energy: -64.977 Base-Backbone interact. energy: -0.453 local terms energy: -105.487761 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -223.954792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.954792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.954792 (E_RNA) where: Base-Base interactions energy: -122.393 where: short stacking energy: -73.214 Base-Backbone interact. energy: -0.092 local terms energy: -101.469976 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -19.550 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -159.884119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.884119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.884119 (E_RNA) where: Base-Base interactions energy: -69.049 where: short stacking energy: -46.058 Base-Backbone interact. energy: -1.440 local terms energy: -89.395196 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -153.387745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.387745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.387745 (E_RNA) where: Base-Base interactions energy: -61.595 where: short stacking energy: -48.847 Base-Backbone interact. energy: -0.776 local terms energy: -91.016524 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -138.105225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.105225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.105225 (E_RNA) where: Base-Base interactions energy: -47.596 where: short stacking energy: -42.810 Base-Backbone interact. energy: -0.380 local terms energy: -90.129041 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.407 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: 226 Temperature: 0.900000 Total energy: -471.183022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.183022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.183022 (E_RNA) where: Base-Base interactions energy: -313.877 where: short stacking energy: -148.370 Base-Backbone interact. energy: -0.001 local terms energy: -157.304098 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -434.698874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.698874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.698874 (E_RNA) where: Base-Base interactions energy: -290.616 where: short stacking energy: -124.722 Base-Backbone interact. energy: -0.411 local terms energy: -143.671635 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -397.232132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.232132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.232132 (E_RNA) where: Base-Base interactions energy: -264.591 where: short stacking energy: -108.082 Base-Backbone interact. energy: -0.471 local terms energy: -132.170626 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -368.491152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.491152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.491152 (E_RNA) where: Base-Base interactions energy: -240.705 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.266 local terms energy: -127.520177 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -38.319 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -287.878851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.878851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.878851 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -83.339 Base-Backbone interact. energy: 0.126 local terms energy: -114.752937 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -18.964 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -362.326253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.326253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.326253 (E_RNA) where: Base-Base interactions energy: -239.804 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.351 local terms energy: -122.170694 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -246.349494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.349494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.349494 (E_RNA) where: Base-Base interactions energy: -143.959 where: short stacking energy: -66.918 Base-Backbone interact. energy: -1.404 local terms energy: -100.986356 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -7.660 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: 226 Temperature: 1.250000 Total energy: -139.589534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.589534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.589534 (E_RNA) where: Base-Base interactions energy: -70.016 where: short stacking energy: -38.516 Base-Backbone interact. energy: 0.483 local terms energy: -70.056608 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -7.923 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -130.641859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.641859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.641859 (E_RNA) where: Base-Base interactions energy: -40.184 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.497 local terms energy: -89.961349 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -129.292270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.292270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.292270 (E_RNA) where: Base-Base interactions energy: -48.943 where: short stacking energy: -45.198 Base-Backbone interact. energy: -0.115 local terms energy: -80.233674 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -8.264 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: 227 Temperature: 0.900000 Total energy: -475.218503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.218503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.218503 (E_RNA) where: Base-Base interactions energy: -314.134 where: short stacking energy: -142.858 Base-Backbone interact. energy: -1.069 local terms energy: -160.015834 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -418.238076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.238076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.238076 (E_RNA) where: Base-Base interactions energy: -287.072 where: short stacking energy: -104.283 Base-Backbone interact. energy: -0.341 local terms energy: -130.825079 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -28.098 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: 227 Temperature: 1.000000 Total energy: -435.810966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.810966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.810966 (E_RNA) where: Base-Base interactions energy: -280.130 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.572 local terms energy: -155.109743 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -375.076116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.076116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.076116 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -104.074 Base-Backbone interact. energy: -0.542 local terms energy: -141.234579 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -32.392 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -277.411383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.411383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.411383 (E_RNA) where: Base-Base interactions energy: -164.265 where: short stacking energy: -84.219 Base-Backbone interact. energy: -0.089 local terms energy: -113.058060 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -336.306895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.306895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.306895 (E_RNA) where: Base-Base interactions energy: -216.624 where: short stacking energy: -98.978 Base-Backbone interact. energy: -0.074 local terms energy: -119.609240 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -23.346 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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -223.051670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.051670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.051670 (E_RNA) where: Base-Base interactions energy: -133.068 where: short stacking energy: -62.508 Base-Backbone interact. energy: 0.298 local terms energy: -90.281744 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -6.490 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: 227 Temperature: 1.250000 Total energy: -154.798513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.798513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.798513 (E_RNA) where: Base-Base interactions energy: -68.961 where: short stacking energy: -44.101 Base-Backbone interact. energy: -0.145 local terms energy: -85.692521 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -7.691 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -133.971837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.971837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.971837 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -41.777 Base-Backbone interact. energy: -0.217 local terms energy: -88.001184 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -127.105285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.105285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.105285 (E_RNA) where: Base-Base interactions energy: -37.099 where: short stacking energy: -28.704 Base-Backbone interact. energy: 0.691 local terms energy: -90.697196 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -480.792188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.792188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.792188 (E_RNA) where: Base-Base interactions energy: -322.962 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.015 local terms energy: -157.815519 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -414.621615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.621615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.621615 (E_RNA) where: Base-Base interactions energy: -274.477 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.141 local terms energy: -140.003878 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -430.413647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.413647 (E_RNA) where: Base-Base interactions energy: -271.722 where: short stacking energy: -122.002 Base-Backbone interact. energy: -0.148 local terms energy: -158.542876 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -419.202099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.202099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.202099 (E_RNA) where: Base-Base interactions energy: -271.802 where: short stacking energy: -116.982 Base-Backbone interact. energy: -0.005 local terms energy: -147.395080 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -42.007 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -378.253126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.253126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.253126 (E_RNA) where: Base-Base interactions energy: -243.959 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.988 local terms energy: -133.305914 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -279.360504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.360504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.360504 (E_RNA) where: Base-Base interactions energy: -164.405 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.338 local terms energy: -114.617191 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -14.865 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -249.830837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.830837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.830837 (E_RNA) where: Base-Base interactions energy: -144.297 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.371 local terms energy: -105.162298 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -13.612 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: 228 Temperature: 1.250000 Total energy: -135.942956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.942956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.942956 (E_RNA) where: Base-Base interactions energy: -40.647 where: short stacking energy: -37.916 Base-Backbone interact. energy: -1.774 local terms energy: -93.521778 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -146.092008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.092008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.092008 (E_RNA) where: Base-Base interactions energy: -64.241 where: short stacking energy: -32.982 Base-Backbone interact. energy: -0.793 local terms energy: -81.058954 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -1.554 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -125.821465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.821465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.821465 (E_RNA) where: Base-Base interactions energy: -48.486 where: short stacking energy: -41.317 Base-Backbone interact. energy: 6.562 local terms energy: -83.897587 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -470.051263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.051263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.051263 (E_RNA) where: Base-Base interactions energy: -325.810 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.242 local terms energy: -143.998603 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -441.427979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.427979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.427979 (E_RNA) where: Base-Base interactions energy: -288.376 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.634 local terms energy: -152.417674 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -45.044 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -386.859001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.859001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.859001 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.716 local terms energy: -131.610649 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -396.181381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.181381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.181381 (E_RNA) where: Base-Base interactions energy: -251.205 where: short stacking energy: -120.886 Base-Backbone interact. energy: -1.673 local terms energy: -143.302700 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -379.664647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.664647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.664647 (E_RNA) where: Base-Base interactions energy: -242.904 where: short stacking energy: -105.603 Base-Backbone interact. energy: -0.290 local terms energy: -136.470364 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -257.629453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.629453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.629453 (E_RNA) where: Base-Base interactions energy: -141.082 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.195 local terms energy: -116.352590 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.675 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -232.538375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.538375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.538375 (E_RNA) where: Base-Base interactions energy: -140.095 where: short stacking energy: -69.708 Base-Backbone interact. energy: -0.338 local terms energy: -92.105046 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -10.659 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -150.540401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.540401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.540401 (E_RNA) where: Base-Base interactions energy: -65.626 where: short stacking energy: -49.836 Base-Backbone interact. energy: -0.420 local terms energy: -84.494497 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -1.058 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: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -136.604097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.604097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.604097 (E_RNA) where: Base-Base interactions energy: -46.628 where: short stacking energy: -34.239 Base-Backbone interact. energy: 2.135 local terms energy: -92.110867 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -126.896949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.896949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.896949 (E_RNA) where: Base-Base interactions energy: -45.699 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.091 local terms energy: -81.106569 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: 3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -444.595440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.595440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.595440 (E_RNA) where: Base-Base interactions energy: -290.060 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.393 local terms energy: -154.142222 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -458.954353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.954353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.954353 (E_RNA) where: Base-Base interactions energy: -305.682 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.136 local terms energy: -153.136029 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -410.817878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.817878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.817878 (E_RNA) where: Base-Base interactions energy: -270.592 where: short stacking energy: -107.457 Base-Backbone interact. energy: -0.026 local terms energy: -140.199514 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -384.489052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.489052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.489052 (E_RNA) where: Base-Base interactions energy: -258.227 where: short stacking energy: -95.386 Base-Backbone interact. energy: -0.081 local terms energy: -126.180368 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -383.153822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.153822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.153822 (E_RNA) where: Base-Base interactions energy: -252.419 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.394 local terms energy: -130.341137 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -35.723 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -273.872082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.872082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.872082 (E_RNA) where: Base-Base interactions energy: -164.237 where: short stacking energy: -76.603 Base-Backbone interact. energy: -0.174 local terms energy: -109.461885 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -17.224 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -227.290222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.290222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.290222 (E_RNA) where: Base-Base interactions energy: -122.093 where: short stacking energy: -62.889 Base-Backbone interact. energy: -0.328 local terms energy: -104.868298 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -140.403297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.403297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.403297 (E_RNA) where: Base-Base interactions energy: -55.112 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.563 local terms energy: -84.728087 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -124.766858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.766858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.766858 (E_RNA) where: Base-Base interactions energy: -50.809 where: short stacking energy: -32.661 Base-Backbone interact. energy: -0.622 local terms energy: -73.336078 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -13.140 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -133.714802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.714802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.714802 (E_RNA) where: Base-Base interactions energy: -45.524 where: short stacking energy: -39.910 Base-Backbone interact. energy: 0.499 local terms energy: -88.690390 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -447.455411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.455411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.455411 (E_RNA) where: Base-Base interactions energy: -295.665 where: short stacking energy: -141.198 Base-Backbone interact. energy: 0.006 local terms energy: -151.796454 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -424.779362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.779362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.779362 (E_RNA) where: Base-Base interactions energy: -286.514 where: short stacking energy: -127.545 Base-Backbone interact. energy: -1.325 local terms energy: -136.940149 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -452.255656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.255656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.255656 (E_RNA) where: Base-Base interactions energy: -305.569 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.284 local terms energy: -146.403201 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -39.577 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: 231 Temperature: 1.050000 Total energy: -396.905655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.905655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.905655 (E_RNA) where: Base-Base interactions energy: -262.387 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.768 local terms energy: -133.750783 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -354.717281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.717281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.717281 (E_RNA) where: Base-Base interactions energy: -230.163 where: short stacking energy: -95.008 Base-Backbone interact. energy: -1.102 local terms energy: -123.451927 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -301.580998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.580998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.580998 (E_RNA) where: Base-Base interactions energy: -184.690 where: short stacking energy: -71.960 Base-Backbone interact. energy: 0.501 local terms energy: -117.391283 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -23.172 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -246.926266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.926266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.926266 (E_RNA) where: Base-Base interactions energy: -140.381 where: short stacking energy: -69.428 Base-Backbone interact. energy: 2.354 local terms energy: -108.898926 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -173.996560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.996560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.996560 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -51.006 Base-Backbone interact. energy: -0.843 local terms energy: -100.912384 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -135.508765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.508765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.508765 (E_RNA) where: Base-Base interactions energy: -41.760 where: short stacking energy: -41.760 Base-Backbone interact. energy: 0.230 local terms energy: -93.978845 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -10.576 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -128.062754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.062754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.062754 (E_RNA) where: Base-Base interactions energy: -42.290 where: short stacking energy: -40.700 Base-Backbone interact. energy: 0.170 local terms energy: -85.942921 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -8.552 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -446.845778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.845778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.845778 (E_RNA) where: Base-Base interactions energy: -301.533 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.243 local terms energy: -145.070659 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -420.921543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.921543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.921543 (E_RNA) where: Base-Base interactions energy: -275.633 where: short stacking energy: -121.182 Base-Backbone interact. energy: -0.625 local terms energy: -144.663299 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -458.550912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.550912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.550912 (E_RNA) where: Base-Base interactions energy: -308.894 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.229 local terms energy: -149.427641 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -379.285153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.285153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.285153 (E_RNA) where: Base-Base interactions energy: -259.423 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.228 local terms energy: -119.633540 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -32.720 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -338.440239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.440239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.440239 (E_RNA) where: Base-Base interactions energy: -216.241 where: short stacking energy: -93.257 Base-Backbone interact. energy: 0.314 local terms energy: -122.513257 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -281.311925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.311925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.311925 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -88.411 Base-Backbone interact. energy: -0.087 local terms energy: -112.920903 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -231.502998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.502998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.502998 (E_RNA) where: Base-Base interactions energy: -121.433 where: short stacking energy: -62.345 Base-Backbone interact. energy: -2.976 local terms energy: -107.093548 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -132.555966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.555966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.555966 (E_RNA) where: Base-Base interactions energy: -42.014 where: short stacking energy: -39.378 Base-Backbone interact. energy: -1.043 local terms energy: -89.499122 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -128.337183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.337183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.337183 (E_RNA) where: Base-Base interactions energy: -31.668 where: short stacking energy: -29.132 Base-Backbone interact. energy: -0.651 local terms energy: -96.018553 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -140.600975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.600975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.600975 (E_RNA) where: Base-Base interactions energy: -58.786 where: short stacking energy: -50.918 Base-Backbone interact. energy: -0.747 local terms energy: -81.068454 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -444.522756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.522756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.522756 (E_RNA) where: Base-Base interactions energy: -290.086 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.796 local terms energy: -153.641190 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -40.676 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: 233 Temperature: 0.950000 Total energy: -465.559732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.559732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.559732 (E_RNA) where: Base-Base interactions energy: -303.011 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.414 local terms energy: -162.134810 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -409.779603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.779603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.779603 (E_RNA) where: Base-Base interactions energy: -281.020 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.104 local terms energy: -128.655114 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -401.228249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.228249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.228249 (E_RNA) where: Base-Base interactions energy: -254.511 where: short stacking energy: -120.858 Base-Backbone interact. energy: -1.207 local terms energy: -145.510400 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -384.195901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.195901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.195901 (E_RNA) where: Base-Base interactions energy: -250.013 where: short stacking energy: -115.064 Base-Backbone interact. energy: -1.441 local terms energy: -132.741860 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -273.930370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.930370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.930370 (E_RNA) where: Base-Base interactions energy: -176.365 where: short stacking energy: -74.802 Base-Backbone interact. energy: -0.162 local terms energy: -97.404173 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -248.786988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.786988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.786988 (E_RNA) where: Base-Base interactions energy: -146.192 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.519 local terms energy: -102.076214 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -144.256092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.256092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.256092 (E_RNA) where: Base-Base interactions energy: -52.543 where: short stacking energy: -32.404 Base-Backbone interact. energy: -0.449 local terms energy: -91.264187 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -133.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.822033 (E_RNA) where: Base-Base interactions energy: -43.232 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.281 local terms energy: -90.308706 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -134.772738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.772738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.772738 (E_RNA) where: Base-Base interactions energy: -46.468 where: short stacking energy: -40.494 Base-Backbone interact. energy: -0.127 local terms energy: -88.177243 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -13.328 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -474.993904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.993904 (E_RNA) where: Base-Base interactions energy: -318.158 where: short stacking energy: -136.338 Base-Backbone interact. energy: 0.574 local terms energy: -157.409919 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -442.915917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.915917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.915917 (E_RNA) where: Base-Base interactions energy: -285.140 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.013 local terms energy: -157.763111 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -391.801898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.801898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.801898 (E_RNA) where: Base-Base interactions energy: -258.068 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.409 local terms energy: -133.325270 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -404.074643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.074643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.074643 (E_RNA) where: Base-Base interactions energy: -265.689 where: short stacking energy: -122.755 Base-Backbone interact. energy: -0.853 local terms energy: -137.533292 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -39.210 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -351.266455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.266455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.266455 (E_RNA) where: Base-Base interactions energy: -243.866 where: short stacking energy: -100.393 Base-Backbone interact. energy: 0.544 local terms energy: -107.945070 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -281.158434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.158434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.158434 (E_RNA) where: Base-Base interactions energy: -163.598 where: short stacking energy: -78.506 Base-Backbone interact. energy: -0.509 local terms energy: -117.050996 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -213.618387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.618387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.618387 (E_RNA) where: Base-Base interactions energy: -110.173 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.002 local terms energy: -103.443638 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -13.503 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -232.411555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.411555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.411555 (E_RNA) where: Base-Base interactions energy: -134.858 where: short stacking energy: -66.327 Base-Backbone interact. energy: -0.431 local terms energy: -97.122437 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -137.844199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.844199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.844199 (E_RNA) where: Base-Base interactions energy: -59.139 where: short stacking energy: -41.647 Base-Backbone interact. energy: 0.230 local terms energy: -78.934890 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -135.256100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.256100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.256100 (E_RNA) where: Base-Base interactions energy: -59.668 where: short stacking energy: -27.139 Base-Backbone interact. energy: -0.552 local terms energy: -75.036353 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: 10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -471.079898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.079898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.079898 (E_RNA) where: Base-Base interactions energy: -323.630 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.044 local terms energy: -147.406351 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -406.421549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.421549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.421549 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.477 local terms energy: -146.419185 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -37.794 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: 235 Temperature: 1.000000 Total energy: -433.425496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.425496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.425496 (E_RNA) where: Base-Base interactions energy: -282.468 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.963 local terms energy: -149.994259 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -391.711235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.711235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.711235 (E_RNA) where: Base-Base interactions energy: -250.224 where: short stacking energy: -116.000 Base-Backbone interact. energy: -0.540 local terms energy: -140.947036 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -378.291758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.291758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.291758 (E_RNA) where: Base-Base interactions energy: -240.769 where: short stacking energy: -102.923 Base-Backbone interact. energy: -0.126 local terms energy: -137.396733 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -34.932 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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -297.692731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.692731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.692731 (E_RNA) where: Base-Base interactions energy: -173.017 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.692 local terms energy: -123.984056 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -244.769094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.769094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.769094 (E_RNA) where: Base-Base interactions energy: -145.468 where: short stacking energy: -69.325 Base-Backbone interact. energy: -0.956 local terms energy: -98.345573 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -198.684332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.684332 (E_RNA) where: Base-Base interactions energy: -113.485 where: short stacking energy: -59.874 Base-Backbone interact. energy: -0.432 local terms energy: -84.767258 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -141.323001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.323001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.323001 (E_RNA) where: Base-Base interactions energy: -56.699 where: short stacking energy: -37.756 Base-Backbone interact. energy: 0.279 local terms energy: -84.903102 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: 5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -126.061780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.061780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.061780 (E_RNA) where: Base-Base interactions energy: -53.923 where: short stacking energy: -30.114 Base-Backbone interact. energy: 0.418 local terms energy: -72.556960 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: 7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -469.149161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.149161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.149161 (E_RNA) where: Base-Base interactions energy: -323.133 where: short stacking energy: -139.521 Base-Backbone interact. energy: -0.005 local terms energy: -146.010590 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -412.062215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.062215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.062215 (E_RNA) where: Base-Base interactions energy: -263.195 where: short stacking energy: -112.183 Base-Backbone interact. energy: -1.385 local terms energy: -147.481511 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -420.999323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.999323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.999323 (E_RNA) where: Base-Base interactions energy: -268.831 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.438 local terms energy: -151.730096 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -37.995 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: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -380.086941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.086941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.086941 (E_RNA) where: Base-Base interactions energy: -243.056 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.124 local terms energy: -136.906671 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -362.386472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.386472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.386472 (E_RNA) where: Base-Base interactions energy: -227.875 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.515 local terms energy: -133.996977 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -276.055464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.055464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.055464 (E_RNA) where: Base-Base interactions energy: -163.546 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.224 local terms energy: -112.285271 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -232.611843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.611843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.611843 (E_RNA) where: Base-Base interactions energy: -116.387 where: short stacking energy: -63.303 Base-Backbone interact. energy: 1.715 local terms energy: -117.939395 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -222.078486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.078486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.078486 (E_RNA) where: Base-Base interactions energy: -134.343 where: short stacking energy: -72.889 Base-Backbone interact. energy: -0.492 local terms energy: -87.243324 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -131.120551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.120551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.120551 (E_RNA) where: Base-Base interactions energy: -48.957 where: short stacking energy: -41.581 Base-Backbone interact. energy: 2.556 local terms energy: -84.719788 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -1.144 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -132.445001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.445001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.445001 (E_RNA) where: Base-Base interactions energy: -44.173 where: short stacking energy: -44.373 Base-Backbone interact. energy: -0.500 local terms energy: -87.772417 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -486.747866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.747866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.747866 (E_RNA) where: Base-Base interactions energy: -323.100 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.241 local terms energy: -163.405923 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -449.253442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.253442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253442 (E_RNA) where: Base-Base interactions energy: -306.814 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.913 local terms energy: -141.526760 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -417.640492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.640492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.640492 (E_RNA) where: Base-Base interactions energy: -279.631 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.050 local terms energy: -137.959667 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -370.652932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.652932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.652932 (E_RNA) where: Base-Base interactions energy: -249.598 where: short stacking energy: -105.847 Base-Backbone interact. energy: -0.799 local terms energy: -120.255548 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -342.020791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.020791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.020791 (E_RNA) where: Base-Base interactions energy: -216.875 where: short stacking energy: -109.247 Base-Backbone interact. energy: -0.157 local terms energy: -124.988256 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -27.879 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: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -221.180807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.180807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.180807 (E_RNA) where: Base-Base interactions energy: -126.906 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.391 local terms energy: -93.883203 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -3.302 tors. eta vs tors. theta energy: -9.579 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -247.341984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.341984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.341984 (E_RNA) where: Base-Base interactions energy: -139.750 where: short stacking energy: -66.485 Base-Backbone interact. energy: 1.078 local terms energy: -108.670626 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -146.769304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.769304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.769304 (E_RNA) where: Base-Base interactions energy: -52.317 where: short stacking energy: -44.844 Base-Backbone interact. energy: -1.635 local terms energy: -92.816923 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -130.558532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.558532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.558532 (E_RNA) where: Base-Base interactions energy: -42.681 where: short stacking energy: -29.492 Base-Backbone interact. energy: -0.318 local terms energy: -87.559364 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: 6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -154.494306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.494306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.494306 (E_RNA) where: Base-Base interactions energy: -68.225 where: short stacking energy: -41.135 Base-Backbone interact. energy: -0.188 local terms energy: -86.080586 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -463.080751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.080751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.080751 (E_RNA) where: Base-Base interactions energy: -315.599 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.068 local terms energy: -147.413199 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -441.092375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.092375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.092375 (E_RNA) where: Base-Base interactions energy: -292.245 where: short stacking energy: -126.797 Base-Backbone interact. energy: -0.011 local terms energy: -148.836508 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -44.682 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -423.355288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.355288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.355288 (E_RNA) where: Base-Base interactions energy: -293.075 where: short stacking energy: -127.070 Base-Backbone interact. energy: -0.890 local terms energy: -129.390054 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -382.517372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.517372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.517372 (E_RNA) where: Base-Base interactions energy: -243.861 where: short stacking energy: -107.418 Base-Backbone interact. energy: -1.901 local terms energy: -136.755364 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -349.793820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.793820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.793820 (E_RNA) where: Base-Base interactions energy: -224.046 where: short stacking energy: -97.610 Base-Backbone interact. energy: 0.389 local terms energy: -126.136315 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -226.457864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.457864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.457864 (E_RNA) where: Base-Base interactions energy: -120.336 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.139 local terms energy: -105.983504 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -12.864 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -235.545220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.545220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.545220 (E_RNA) where: Base-Base interactions energy: -134.139 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.100 local terms energy: -101.306743 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -129.080576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.080576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.080576 (E_RNA) where: Base-Base interactions energy: -44.517 where: short stacking energy: -41.085 Base-Backbone interact. energy: -0.152 local terms energy: -84.412421 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: 2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -151.495947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.495947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.495947 (E_RNA) where: Base-Base interactions energy: -58.205 where: short stacking energy: -48.851 Base-Backbone interact. energy: -0.787 local terms energy: -92.504137 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -133.680411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.680411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.680411 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -24.082 Base-Backbone interact. energy: -0.321 local terms energy: -91.179420 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -475.314739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.314739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.314739 (E_RNA) where: Base-Base interactions energy: -316.295 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.124 local terms energy: -158.895893 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -46.435 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: 239 Temperature: 0.950000 Total energy: -441.240785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.240785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.240785 (E_RNA) where: Base-Base interactions energy: -288.227 where: short stacking energy: -135.436 Base-Backbone interact. energy: 0.081 local terms energy: -153.095346 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -44.272 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -413.819142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.819142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.819142 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.204 local terms energy: -141.839154 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -31.484 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -395.329829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.329829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.329829 (E_RNA) where: Base-Base interactions energy: -266.926 where: short stacking energy: -114.571 Base-Backbone interact. energy: -0.467 local terms energy: -127.937239 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -37.170 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -366.499925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.499925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.499925 (E_RNA) where: Base-Base interactions energy: -236.733 where: short stacking energy: -99.267 Base-Backbone interact. energy: -0.636 local terms energy: -129.131356 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -265.175115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.175115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.175115 (E_RNA) where: Base-Base interactions energy: -155.806 where: short stacking energy: -77.891 Base-Backbone interact. energy: -0.160 local terms energy: -109.209155 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -223.211501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.211501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.211501 (E_RNA) where: Base-Base interactions energy: -109.607 where: short stacking energy: -57.552 Base-Backbone interact. energy: 1.701 local terms energy: -115.305542 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -9.741 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -129.316005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.316005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.316005 (E_RNA) where: Base-Base interactions energy: -48.531 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.746 local terms energy: -80.039264 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: 2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -139.262156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.262156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.262156 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -43.856 Base-Backbone interact. energy: -0.630 local terms energy: -86.844165 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -117.169975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.169975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.169975 (E_RNA) where: Base-Base interactions energy: -45.156 where: short stacking energy: -31.313 Base-Backbone interact. energy: 0.763 local terms energy: -72.776099 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -12.823 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: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -450.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.736553 (E_RNA) where: Base-Base interactions energy: -299.281 where: short stacking energy: -133.066 Base-Backbone interact. energy: 0.104 local terms energy: -151.558911 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -40.884 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -460.945407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.945407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.945407 (E_RNA) where: Base-Base interactions energy: -305.307 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.310 local terms energy: -155.328107 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -408.006100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.006100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.006100 (E_RNA) where: Base-Base interactions energy: -267.691 where: short stacking energy: -120.959 Base-Backbone interact. energy: -0.813 local terms energy: -139.501907 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -34.586 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -382.283997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.283997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.283997 (E_RNA) where: Base-Base interactions energy: -247.509 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.026 local terms energy: -134.748773 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -35.374 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -359.012120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.012120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.012120 (E_RNA) where: Base-Base interactions energy: -231.216 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.505 local terms energy: -127.290380 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -35.009 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -249.136981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.136981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.136981 (E_RNA) where: Base-Base interactions energy: -147.876 where: short stacking energy: -75.758 Base-Backbone interact. energy: -0.284 local terms energy: -100.977478 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -228.566967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.566967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.566967 (E_RNA) where: Base-Base interactions energy: -138.428 where: short stacking energy: -53.691 Base-Backbone interact. energy: -0.621 local terms energy: -89.517763 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -137.976576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.976576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.976576 (E_RNA) where: Base-Base interactions energy: -40.884 where: short stacking energy: -37.799 Base-Backbone interact. energy: -0.534 local terms energy: -96.558767 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -138.329451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.329451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.329451 (E_RNA) where: Base-Base interactions energy: -47.371 where: short stacking energy: -39.964 Base-Backbone interact. energy: 0.025 local terms energy: -90.982941 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -14.434 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -121.987503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.987503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.987503 (E_RNA) where: Base-Base interactions energy: -53.401 where: short stacking energy: -42.162 Base-Backbone interact. energy: -0.528 local terms energy: -68.058582 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: 5.925 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -445.887961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.887961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.887961 (E_RNA) where: Base-Base interactions energy: -295.251 where: short stacking energy: -129.442 Base-Backbone interact. energy: -0.512 local terms energy: -150.125723 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -475.056599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.056599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.056599 (E_RNA) where: Base-Base interactions energy: -309.224 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.311 local terms energy: -165.521497 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -45.949 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -422.085650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.085650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.085650 (E_RNA) where: Base-Base interactions energy: -269.085 where: short stacking energy: -122.085 Base-Backbone interact. energy: -0.447 local terms energy: -152.552709 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -369.317583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.317583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.317583 (E_RNA) where: Base-Base interactions energy: -249.295 where: short stacking energy: -109.418 Base-Backbone interact. energy: -0.336 local terms energy: -119.686312 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -362.464707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.464707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.464707 (E_RNA) where: Base-Base interactions energy: -236.474 where: short stacking energy: -101.438 Base-Backbone interact. energy: -0.786 local terms energy: -125.204428 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -23.915 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -223.070754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.070754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.070754 (E_RNA) where: Base-Base interactions energy: -119.265 where: short stacking energy: -61.802 Base-Backbone interact. energy: -0.941 local terms energy: -102.864830 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -15.794 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -234.369523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.369523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.369523 (E_RNA) where: Base-Base interactions energy: -136.416 where: short stacking energy: -75.320 Base-Backbone interact. energy: -0.584 local terms energy: -97.370021 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -142.094201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.094201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.094201 (E_RNA) where: Base-Base interactions energy: -54.447 where: short stacking energy: -35.930 Base-Backbone interact. energy: -2.610 local terms energy: -85.037501 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: 1.460 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -127.213309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.213309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.213309 (E_RNA) where: Base-Base interactions energy: -41.813 where: short stacking energy: -39.779 Base-Backbone interact. energy: -0.079 local terms energy: -85.321076 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -3.278 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -137.611960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.611960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.611960 (E_RNA) where: Base-Base interactions energy: -54.731 where: short stacking energy: -35.226 Base-Backbone interact. energy: -0.761 local terms energy: -82.120682 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: 7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -469.462710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.462710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.462710 (E_RNA) where: Base-Base interactions energy: -311.874 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.854 local terms energy: -156.734605 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -478.852865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.852865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.852865 (E_RNA) where: Base-Base interactions energy: -325.419 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.136 local terms energy: -153.298591 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -404.439979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.439979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.439979 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.188 local terms energy: -145.146275 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -380.241644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.241644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.241644 (E_RNA) where: Base-Base interactions energy: -243.172 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.603 local terms energy: -136.466784 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -30.805 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -385.906688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.906688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.906688 (E_RNA) where: Base-Base interactions energy: -248.329 where: short stacking energy: -114.772 Base-Backbone interact. energy: 0.063 local terms energy: -137.640343 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -268.387023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.387023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.387023 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -63.840 Base-Backbone interact. energy: -0.760 local terms energy: -117.590289 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -17.334 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: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -241.429529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.429529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.429529 (E_RNA) where: Base-Base interactions energy: -130.366 where: short stacking energy: -57.028 Base-Backbone interact. energy: 0.467 local terms energy: -111.530457 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -158.701903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.701903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.701903 (E_RNA) where: Base-Base interactions energy: -68.583 where: short stacking energy: -43.679 Base-Backbone interact. energy: -0.477 local terms energy: -89.642380 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.827 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -138.184296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.184296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.184296 (E_RNA) where: Base-Base interactions energy: -46.844 where: short stacking energy: -39.185 Base-Backbone interact. energy: -0.165 local terms energy: -91.175285 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -127.412896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.412896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.412896 (E_RNA) where: Base-Base interactions energy: -47.532 where: short stacking energy: -33.641 Base-Backbone interact. energy: -0.519 local terms energy: -79.361697 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -14.522 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -459.141398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.141398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.141398 (E_RNA) where: Base-Base interactions energy: -307.054 where: short stacking energy: -135.464 Base-Backbone interact. energy: -0.439 local terms energy: -151.647562 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -466.760352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.760352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.760352 (E_RNA) where: Base-Base interactions energy: -318.766 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.331 local terms energy: -147.664163 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -392.894020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.894020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894020 (E_RNA) where: Base-Base interactions energy: -259.861 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.035 local terms energy: -132.998238 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -388.248730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.248730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.248730 (E_RNA) where: Base-Base interactions energy: -251.394 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.337 local terms energy: -136.517434 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -353.454391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.454391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.454391 (E_RNA) where: Base-Base interactions energy: -232.736 where: short stacking energy: -99.780 Base-Backbone interact. energy: -0.258 local terms energy: -120.460581 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -263.159542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.159542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.159542 (E_RNA) where: Base-Base interactions energy: -152.106 where: short stacking energy: -75.160 Base-Backbone interact. energy: -0.326 local terms energy: -110.728104 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -22.058 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -297.890578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.890578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.890578 (E_RNA) where: Base-Base interactions energy: -177.861 where: short stacking energy: -75.770 Base-Backbone interact. energy: -0.393 local terms energy: -119.637222 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -15.911 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -149.960191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.960191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.960191 (E_RNA) where: Base-Base interactions energy: -53.370 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.595 local terms energy: -95.995588 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -19.571 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -141.357937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.357937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.357937 (E_RNA) where: Base-Base interactions energy: -54.294 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.411 local terms energy: -86.652396 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -9.270 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: 243 Temperature: 1.350000 Total energy: -121.764802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.764802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.764802 (E_RNA) where: Base-Base interactions energy: -37.436 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.375 local terms energy: -83.953564 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: 1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -455.352297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.352297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.352297 (E_RNA) where: Base-Base interactions energy: -304.822 where: short stacking energy: -127.330 Base-Backbone interact. energy: 0.668 local terms energy: -151.198287 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -463.544655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.544655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.544655 (E_RNA) where: Base-Base interactions energy: -308.303 where: short stacking energy: -134.157 Base-Backbone interact. energy: 0.885 local terms energy: -156.126907 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -45.113 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: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -400.138981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.138981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.138981 (E_RNA) where: Base-Base interactions energy: -276.707 where: short stacking energy: -112.762 Base-Backbone interact. energy: -0.638 local terms energy: -122.794119 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -411.440559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.440559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.440559 (E_RNA) where: Base-Base interactions energy: -268.516 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.289 local terms energy: -142.635743 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -372.175813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.175813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.175813 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.858 local terms energy: -129.600734 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -305.534715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.534715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.534715 (E_RNA) where: Base-Base interactions energy: -194.686 where: short stacking energy: -79.016 Base-Backbone interact. energy: -0.309 local terms energy: -110.539396 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -304.740979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.740979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.740979 (E_RNA) where: Base-Base interactions energy: -194.239 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.439 local terms energy: -110.062894 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -20.371 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -139.647230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.647230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.647230 (E_RNA) where: Base-Base interactions energy: -62.101 where: short stacking energy: -49.145 Base-Backbone interact. energy: -0.060 local terms energy: -77.486179 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: 2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -144.083544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.083544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.083544 (E_RNA) where: Base-Base interactions energy: -55.357 where: short stacking energy: -55.218 Base-Backbone interact. energy: -0.377 local terms energy: -88.349116 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -127.595842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.595842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.595842 (E_RNA) where: Base-Base interactions energy: -46.738 where: short stacking energy: -28.871 Base-Backbone interact. energy: -0.492 local terms energy: -80.365590 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -465.408741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.408741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.408741 (E_RNA) where: Base-Base interactions energy: -307.346 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.788 local terms energy: -157.275110 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -461.007812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.007812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.007812 (E_RNA) where: Base-Base interactions energy: -309.218 where: short stacking energy: -140.564 Base-Backbone interact. energy: -1.050 local terms energy: -150.739751 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -407.367721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.367721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.367721 (E_RNA) where: Base-Base interactions energy: -274.111 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.530 local terms energy: -132.727116 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -394.510366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.510366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.510366 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.559 local terms energy: -134.105192 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -374.819318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.819318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.819318 (E_RNA) where: Base-Base interactions energy: -247.645 where: short stacking energy: -108.962 Base-Backbone interact. energy: -0.095 local terms energy: -127.079516 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -31.405 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: 245 Temperature: 1.150000 Total energy: -325.957642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.957642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.957642 (E_RNA) where: Base-Base interactions energy: -208.375 where: short stacking energy: -94.440 Base-Backbone interact. energy: -1.438 local terms energy: -116.144490 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -19.898 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -244.164015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.164015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.164015 (E_RNA) where: Base-Base interactions energy: -145.429 where: short stacking energy: -54.152 Base-Backbone interact. energy: -1.064 local terms energy: -97.671059 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -159.714998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.714998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.714998 (E_RNA) where: Base-Base interactions energy: -76.345 where: short stacking energy: -47.956 Base-Backbone interact. energy: -0.287 local terms energy: -83.082993 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -136.320092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.320092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.320092 (E_RNA) where: Base-Base interactions energy: -44.415 where: short stacking energy: -38.451 Base-Backbone interact. energy: -0.288 local terms energy: -91.616844 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -1.074 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: 245 Temperature: 1.350000 Total energy: -126.156503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.156503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.156503 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -30.798 Base-Backbone interact. energy: 0.144 local terms energy: -84.696946 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -17.066 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -472.813833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.813833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.813833 (E_RNA) where: Base-Base interactions energy: -320.009 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.031 local terms energy: -152.773580 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -45.394 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: 246 Temperature: 0.950000 Total energy: -446.623449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.623449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.623449 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.082 local terms energy: -153.494051 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -422.251762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.251762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.251762 (E_RNA) where: Base-Base interactions energy: -273.471 where: short stacking energy: -124.244 Base-Backbone interact. energy: -0.072 local terms energy: -148.708170 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -380.866442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.866442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.866442 (E_RNA) where: Base-Base interactions energy: -245.822 where: short stacking energy: -100.858 Base-Backbone interact. energy: 0.194 local terms energy: -135.238720 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -343.228771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.228771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.228771 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -82.410 Base-Backbone interact. energy: 0.067 local terms energy: -112.474885 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -361.468665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.468665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.468665 (E_RNA) where: Base-Base interactions energy: -237.565 where: short stacking energy: -94.972 Base-Backbone interact. energy: 0.214 local terms energy: -124.117067 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -293.375874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.375874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.375874 (E_RNA) where: Base-Base interactions energy: -185.604 where: short stacking energy: -77.531 Base-Backbone interact. energy: -0.891 local terms energy: -106.880928 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -136.684395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.684395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.684395 (E_RNA) where: Base-Base interactions energy: -52.219 where: short stacking energy: -43.898 Base-Backbone interact. energy: -0.540 local terms energy: -83.925990 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -164.883970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.883970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.883970 (E_RNA) where: Base-Base interactions energy: -81.318 where: short stacking energy: -38.361 Base-Backbone interact. energy: 1.427 local terms energy: -84.993513 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -11.159 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -151.604895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.604895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.604895 (E_RNA) where: Base-Base interactions energy: -71.489 where: short stacking energy: -54.081 Base-Backbone interact. energy: -0.341 local terms energy: -79.775229 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -6.392 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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -476.759025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.759025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.759025 (E_RNA) where: Base-Base interactions energy: -323.709 where: short stacking energy: -141.326 Base-Backbone interact. energy: -0.449 local terms energy: -152.601058 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -435.000080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.000080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.000080 (E_RNA) where: Base-Base interactions energy: -286.599 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.403 local terms energy: -147.997582 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -394.191359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.191359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191359 (E_RNA) where: Base-Base interactions energy: -255.985 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.418 local terms energy: -137.788200 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -36.820 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -369.214551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.214551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.214551 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.786 local terms energy: -121.765619 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -372.787259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.787259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.787259 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -93.640 Base-Backbone interact. energy: -1.432 local terms energy: -131.650935 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -30.331 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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -341.217845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.217845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.217845 (E_RNA) where: Base-Base interactions energy: -217.550 where: short stacking energy: -82.721 Base-Backbone interact. energy: 0.330 local terms energy: -123.998465 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -252.311334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.311334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.311334 (E_RNA) where: Base-Base interactions energy: -148.014 where: short stacking energy: -69.437 Base-Backbone interact. energy: -0.127 local terms energy: -104.170329 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -139.007893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.007893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.007893 (E_RNA) where: Base-Base interactions energy: -44.583 where: short stacking energy: -35.287 Base-Backbone interact. energy: -0.303 local terms energy: -94.121994 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.506 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -117.902446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.902446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.902446 (E_RNA) where: Base-Base interactions energy: -37.190 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.273 local terms energy: -80.439728 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: 4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -130.753280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.753280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.753280 (E_RNA) where: Base-Base interactions energy: -47.149 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.151 local terms energy: -83.453022 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -478.269109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.269109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.269109 (E_RNA) where: Base-Base interactions energy: -323.168 where: short stacking energy: -138.158 Base-Backbone interact. energy: -0.461 local terms energy: -154.640220 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -438.765426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.765426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.765426 (E_RNA) where: Base-Base interactions energy: -288.730 where: short stacking energy: -124.916 Base-Backbone interact. energy: 0.285 local terms energy: -150.319680 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -40.574 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: 248 Temperature: 1.000000 Total energy: -411.611078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.611078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.611078 (E_RNA) where: Base-Base interactions energy: -270.628 where: short stacking energy: -116.412 Base-Backbone interact. energy: -1.006 local terms energy: -139.977281 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -40.174 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -408.590422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.590422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.590422 (E_RNA) where: Base-Base interactions energy: -266.697 where: short stacking energy: -123.577 Base-Backbone interact. energy: -0.326 local terms energy: -141.567232 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -361.418992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.418992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.418992 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.154 local terms energy: -122.421390 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -323.637352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.637352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.637352 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -91.899 Base-Backbone interact. energy: -0.116 local terms energy: -123.803670 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -264.957042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.957042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.957042 (E_RNA) where: Base-Base interactions energy: -152.470 where: short stacking energy: -77.753 Base-Backbone interact. energy: -0.092 local terms energy: -112.394941 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -161.987309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.987309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.987309 (E_RNA) where: Base-Base interactions energy: -70.721 where: short stacking energy: -36.956 Base-Backbone interact. energy: 1.657 local terms energy: -92.924187 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -18.779 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -131.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.492094 (E_RNA) where: Base-Base interactions energy: -54.570 where: short stacking energy: -37.647 Base-Backbone interact. energy: -0.904 local terms energy: -76.018015 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -9.010 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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -123.460100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.460100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.460100 (E_RNA) where: Base-Base interactions energy: -38.691 where: short stacking energy: -32.607 Base-Backbone interact. energy: 0.897 local terms energy: -85.665963 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -479.660755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.660755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.660755 (E_RNA) where: Base-Base interactions energy: -324.142 where: short stacking energy: -144.426 Base-Backbone interact. energy: 1.529 local terms energy: -157.047481 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -41.452 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: 249 Temperature: 0.950000 Total energy: -427.681906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.681906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.681906 (E_RNA) where: Base-Base interactions energy: -291.648 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.392 local terms energy: -135.642298 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -426.980191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.980191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.980191 (E_RNA) where: Base-Base interactions energy: -276.678 where: short stacking energy: -116.835 Base-Backbone interact. energy: -1.412 local terms energy: -148.890468 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -42.905 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: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -390.960865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.960865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.960865 (E_RNA) where: Base-Base interactions energy: -256.681 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.814 local terms energy: -133.466657 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -367.308701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.308701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.308701 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -93.035 Base-Backbone interact. energy: -0.740 local terms energy: -127.141244 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -352.393838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.393838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.393838 (E_RNA) where: Base-Base interactions energy: -224.259 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.213 local terms energy: -127.921802 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -29.247 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -264.199108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.199108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.199108 (E_RNA) where: Base-Base interactions energy: -172.228 where: short stacking energy: -77.757 Base-Backbone interact. energy: 1.412 local terms energy: -93.383403 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -149.827731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.827731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.827731 (E_RNA) where: Base-Base interactions energy: -65.018 where: short stacking energy: -44.713 Base-Backbone interact. energy: -0.384 local terms energy: -84.425634 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -142.282361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.282361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.282361 (E_RNA) where: Base-Base interactions energy: -54.807 where: short stacking energy: -44.881 Base-Backbone interact. energy: -0.760 local terms energy: -86.715423 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -4.805 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -136.414077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.414077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.414077 (E_RNA) where: Base-Base interactions energy: -49.752 where: short stacking energy: -34.649 Base-Backbone interact. energy: 1.058 local terms energy: -87.720540 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -427.522940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.522940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.522940 (E_RNA) where: Base-Base interactions energy: -284.975 where: short stacking energy: -122.145 Base-Backbone interact. energy: -0.039 local terms energy: -142.509143 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -37.726 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -469.524905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.524905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.524905 (E_RNA) where: Base-Base interactions energy: -320.394 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.090 local terms energy: -149.041003 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -42.083 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: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -438.179292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.179292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.179292 (E_RNA) where: Base-Base interactions energy: -288.802 where: short stacking energy: -127.265 Base-Backbone interact. energy: -0.240 local terms energy: -149.137465 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -393.285309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285309 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -114.025 Base-Backbone interact. energy: -1.591 local terms energy: -139.468239 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -377.542232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.542232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.542232 (E_RNA) where: Base-Base interactions energy: -253.813 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.648 local terms energy: -123.080337 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -375.494454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.494454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.494454 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -108.815 Base-Backbone interact. energy: -0.296 local terms energy: -130.677402 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -240.760619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.760619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.760619 (E_RNA) where: Base-Base interactions energy: -147.194 where: short stacking energy: -62.962 Base-Backbone interact. energy: 0.094 local terms energy: -93.660508 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -6.987 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -144.717674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.717674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.717674 (E_RNA) where: Base-Base interactions energy: -68.489 where: short stacking energy: -47.447 Base-Backbone interact. energy: -0.138 local terms energy: -76.090200 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -134.689524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.689524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.689524 (E_RNA) where: Base-Base interactions energy: -40.457 where: short stacking energy: -37.225 Base-Backbone interact. energy: -0.054 local terms energy: -94.178178 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -127.017403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.017403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.017403 (E_RNA) where: Base-Base interactions energy: -59.835 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.317 local terms energy: -66.865718 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -9.437 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -437.781562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.781562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.781562 (E_RNA) where: Base-Base interactions energy: -286.458 where: short stacking energy: -130.554 Base-Backbone interact. energy: 0.532 local terms energy: -151.854802 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -472.958774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.958774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.958774 (E_RNA) where: Base-Base interactions energy: -325.929 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.223 local terms energy: -146.806911 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -422.634017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.634017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.634017 (E_RNA) where: Base-Base interactions energy: -283.348 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.032 local terms energy: -139.253929 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -382.392343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.392343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.392343 (E_RNA) where: Base-Base interactions energy: -244.230 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.309 local terms energy: -137.852688 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -367.985057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.985057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.985057 (E_RNA) where: Base-Base interactions energy: -243.704 where: short stacking energy: -95.992 Base-Backbone interact. energy: -0.215 local terms energy: -124.066190 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -359.016083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.016083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.016083 (E_RNA) where: Base-Base interactions energy: -228.406 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.019 local terms energy: -130.590951 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -251.360229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.360229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.360229 (E_RNA) where: Base-Base interactions energy: -159.677 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.068 local terms energy: -91.614944 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -13.721 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -144.250153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.250153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.250153 (E_RNA) where: Base-Base interactions energy: -59.829 where: short stacking energy: -47.940 Base-Backbone interact. energy: -0.289 local terms energy: -84.132250 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -129.283129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.283129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.283129 (E_RNA) where: Base-Base interactions energy: -42.575 where: short stacking energy: -39.555 Base-Backbone interact. energy: -0.969 local terms energy: -85.738520 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -137.429610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.429610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.429610 (E_RNA) where: Base-Base interactions energy: -51.187 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.088 local terms energy: -86.154434 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -8.910 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -483.877175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.877175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.877175 (E_RNA) where: Base-Base interactions energy: -324.218 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.935 local terms energy: -158.724221 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -44.292 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -427.542797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.542797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.542797 (E_RNA) where: Base-Base interactions energy: -286.629 where: short stacking energy: -135.645 Base-Backbone interact. energy: 1.578 local terms energy: -142.491900 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -428.796377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.796377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.796377 (E_RNA) where: Base-Base interactions energy: -285.396 where: short stacking energy: -123.027 Base-Backbone interact. energy: 0.561 local terms energy: -143.960681 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -44.655 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -387.903902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.903902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.903902 (E_RNA) where: Base-Base interactions energy: -248.664 where: short stacking energy: -115.105 Base-Backbone interact. energy: -0.282 local terms energy: -138.957650 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -381.010971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.010971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.010971 (E_RNA) where: Base-Base interactions energy: -254.655 where: short stacking energy: -106.778 Base-Backbone interact. energy: 0.793 local terms energy: -127.148624 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -33.013 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -374.609080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.609080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.609080 (E_RNA) where: Base-Base interactions energy: -261.504 where: short stacking energy: -112.973 Base-Backbone interact. energy: -1.281 local terms energy: -111.824066 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -25.352 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: 252 Temperature: 1.200000 Total energy: -250.279315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.279315 (E_RNA) where: Base-Base interactions energy: -138.704 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.459 local terms energy: -111.116657 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -15.352 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -163.342268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.342268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.342268 (E_RNA) where: Base-Base interactions energy: -70.376 where: short stacking energy: -52.546 Base-Backbone interact. energy: -0.221 local terms energy: -92.744340 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -10.989 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: 252 Temperature: 1.300000 Total energy: -119.651435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.651435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.651435 (E_RNA) where: Base-Base interactions energy: -39.368 where: short stacking energy: -29.319 Base-Backbone interact. energy: -1.203 local terms energy: -79.080743 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: 8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -126.204293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.204293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.204293 (E_RNA) where: Base-Base interactions energy: -42.385 where: short stacking energy: -34.037 Base-Backbone interact. energy: -0.606 local terms energy: -83.212911 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: 4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -482.789353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.789353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.789353 (E_RNA) where: Base-Base interactions energy: -326.824 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.008 local terms energy: -155.957172 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -440.067399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.067399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.067399 (E_RNA) where: Base-Base interactions energy: -296.396 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.071 local terms energy: -143.600984 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -43.723 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -421.696498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.696498 (E_RNA) where: Base-Base interactions energy: -277.740 where: short stacking energy: -124.109 Base-Backbone interact. energy: 0.125 local terms energy: -144.081038 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -388.132702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.132702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.132702 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.676 local terms energy: -127.780337 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -368.745617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.745617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745617 (E_RNA) where: Base-Base interactions energy: -230.987 where: short stacking energy: -95.531 Base-Backbone interact. energy: 0.075 local terms energy: -137.833415 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -329.935397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.935397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.935397 (E_RNA) where: Base-Base interactions energy: -209.391 where: short stacking energy: -72.388 Base-Backbone interact. energy: -0.997 local terms energy: -119.547169 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -215.636429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.636429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.636429 (E_RNA) where: Base-Base interactions energy: -111.365 where: short stacking energy: -63.526 Base-Backbone interact. energy: -0.236 local terms energy: -104.034866 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -141.242100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.242100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.242100 (E_RNA) where: Base-Base interactions energy: -52.142 where: short stacking energy: -48.737 Base-Backbone interact. energy: -0.001 local terms energy: -89.099001 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -137.176658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.176658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.176658 (E_RNA) where: Base-Base interactions energy: -43.000 where: short stacking energy: -36.510 Base-Backbone interact. energy: 0.053 local terms energy: -94.229164 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -11.302 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -132.787726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.787726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.787726 (E_RNA) where: Base-Base interactions energy: -48.643 where: short stacking energy: -42.315 Base-Backbone interact. energy: -0.478 local terms energy: -83.666223 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -478.402169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.402169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.402169 (E_RNA) where: Base-Base interactions energy: -325.309 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.916 local terms energy: -152.177264 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -442.966968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.966968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.966968 (E_RNA) where: Base-Base interactions energy: -292.732 where: short stacking energy: -139.400 Base-Backbone interact. energy: -0.003 local terms energy: -150.231846 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -410.398319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.398319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.398319 (E_RNA) where: Base-Base interactions energy: -270.714 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.813 local terms energy: -138.871254 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -37.941 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -414.548831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.548831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.548831 (E_RNA) where: Base-Base interactions energy: -276.200 where: short stacking energy: -114.781 Base-Backbone interact. energy: -1.018 local terms energy: -137.331113 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -358.752073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.752073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.752073 (E_RNA) where: Base-Base interactions energy: -230.084 where: short stacking energy: -98.914 Base-Backbone interact. energy: -0.226 local terms energy: -128.442999 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -28.085 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -370.613827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.613827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.613827 (E_RNA) where: Base-Base interactions energy: -246.584 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.230 local terms energy: -123.799575 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -32.120 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -301.965974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.965974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.965974 (E_RNA) where: Base-Base interactions energy: -187.498 where: short stacking energy: -85.959 Base-Backbone interact. energy: -0.348 local terms energy: -114.119497 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -143.029237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.029237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.029237 (E_RNA) where: Base-Base interactions energy: -54.338 where: short stacking energy: -35.599 Base-Backbone interact. energy: 0.837 local terms energy: -89.527906 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -163.077698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.077698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.077698 (E_RNA) where: Base-Base interactions energy: -77.175 where: short stacking energy: -40.001 Base-Backbone interact. energy: -0.797 local terms energy: -85.104933 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -126.884113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.884113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.884113 (E_RNA) where: Base-Base interactions energy: -48.156 where: short stacking energy: -36.755 Base-Backbone interact. energy: 3.260 local terms energy: -81.988089 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.343 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -479.666427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.666427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.666427 (E_RNA) where: Base-Base interactions energy: -326.518 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.057 local terms energy: -153.091463 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -422.537979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.537979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.537979 (E_RNA) where: Base-Base interactions energy: -274.255 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.164 local terms energy: -148.118998 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -39.932 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: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -426.453917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.453917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.453917 (E_RNA) where: Base-Base interactions energy: -285.708 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.012 local terms energy: -140.733436 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -409.663266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.663266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.663266 (E_RNA) where: Base-Base interactions energy: -268.253 where: short stacking energy: -114.670 Base-Backbone interact. energy: -1.127 local terms energy: -140.283234 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -36.429 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -349.171457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.171457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.171457 (E_RNA) where: Base-Base interactions energy: -228.895 where: short stacking energy: -109.173 Base-Backbone interact. energy: -0.676 local terms energy: -119.600044 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -363.325894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.325894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.325894 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -111.947 Base-Backbone interact. energy: -0.183 local terms energy: -122.269937 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -259.258335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.258335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.258335 (E_RNA) where: Base-Base interactions energy: -148.688 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.541 local terms energy: -110.029581 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -137.152148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.152148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.152148 (E_RNA) where: Base-Base interactions energy: -42.951 where: short stacking energy: -35.776 Base-Backbone interact. energy: 1.345 local terms energy: -95.546033 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -131.778246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.778246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.778246 (E_RNA) where: Base-Base interactions energy: -37.606 where: short stacking energy: -33.565 Base-Backbone interact. energy: -1.060 local terms energy: -93.112272 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: 1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -120.742817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.742817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.742817 (E_RNA) where: Base-Base interactions energy: -46.762 where: short stacking energy: -28.229 Base-Backbone interact. energy: -1.683 local terms energy: -72.298093 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -3.840 tors. eta vs tors. theta energy: 2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -468.066209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.066209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.066209 (E_RNA) where: Base-Base interactions energy: -319.105 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.011 local terms energy: -148.950630 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -426.293081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.293081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.293081 (E_RNA) where: Base-Base interactions energy: -288.353 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.096 local terms energy: -137.843662 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -406.140113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.140113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.140113 (E_RNA) where: Base-Base interactions energy: -274.963 where: short stacking energy: -106.725 Base-Backbone interact. energy: -0.173 local terms energy: -131.003947 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -406.627486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.627486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.627486 (E_RNA) where: Base-Base interactions energy: -267.794 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.526 local terms energy: -138.307583 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -376.239396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.239396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.239396 (E_RNA) where: Base-Base interactions energy: -246.838 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.937 local terms energy: -128.464566 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -340.604890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.604890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.604890 (E_RNA) where: Base-Base interactions energy: -221.948 where: short stacking energy: -99.808 Base-Backbone interact. energy: 0.241 local terms energy: -118.897808 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -244.355531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.355531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.355531 (E_RNA) where: Base-Base interactions energy: -137.458 where: short stacking energy: -55.515 Base-Backbone interact. energy: 0.315 local terms energy: -107.211642 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -134.002152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.002152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.002152 (E_RNA) where: Base-Base interactions energy: -58.617 where: short stacking energy: -50.892 Base-Backbone interact. energy: -0.466 local terms energy: -74.919290 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -132.837559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.837559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.837559 (E_RNA) where: Base-Base interactions energy: -57.093 where: short stacking energy: -43.984 Base-Backbone interact. energy: 3.792 local terms energy: -79.536867 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: 2.538 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: 256 Temperature: 1.350000 Total energy: -123.638023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.638023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.638023 (E_RNA) where: Base-Base interactions energy: -35.407 where: short stacking energy: -28.060 Base-Backbone interact. energy: -0.787 local terms energy: -87.444294 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: 2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -468.784273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.784273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.784273 (E_RNA) where: Base-Base interactions energy: -313.022 where: short stacking energy: -144.386 Base-Backbone interact. energy: -0.203 local terms energy: -155.559228 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -48.099 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -432.344636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.344636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.344636 (E_RNA) where: Base-Base interactions energy: -294.414 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.477 local terms energy: -137.453231 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -415.781187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.781187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.781187 (E_RNA) where: Base-Base interactions energy: -278.706 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.519 local terms energy: -136.555810 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -403.272003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.272003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.272003 (E_RNA) where: Base-Base interactions energy: -265.143 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.014 local terms energy: -138.114916 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -34.976 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: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -374.197119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.197119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.197119 (E_RNA) where: Base-Base interactions energy: -250.477 where: short stacking energy: -100.058 Base-Backbone interact. energy: -0.414 local terms energy: -123.306458 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -329.011602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.011602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.011602 (E_RNA) where: Base-Base interactions energy: -212.188 where: short stacking energy: -109.399 Base-Backbone interact. energy: 0.745 local terms energy: -117.568289 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -221.689340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.689340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.689340 (E_RNA) where: Base-Base interactions energy: -121.273 where: short stacking energy: -67.510 Base-Backbone interact. energy: 0.338 local terms energy: -100.754350 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -149.658442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.658442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.658442 (E_RNA) where: Base-Base interactions energy: -53.783 where: short stacking energy: -42.626 Base-Backbone interact. energy: -1.021 local terms energy: -94.855114 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -130.955773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.955773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.955773 (E_RNA) where: Base-Base interactions energy: -45.228 where: short stacking energy: -29.855 Base-Backbone interact. energy: 0.441 local terms energy: -86.168652 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -123.294024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.294024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.294024 (E_RNA) where: Base-Base interactions energy: -41.357 where: short stacking energy: -26.224 Base-Backbone interact. energy: -0.941 local terms energy: -80.996422 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -18.886 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -472.651719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.651719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.651719 (E_RNA) where: Base-Base interactions energy: -323.245 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.069 local terms energy: -149.338404 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -429.370920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.370920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.370920 (E_RNA) where: Base-Base interactions energy: -286.622 where: short stacking energy: -116.827 Base-Backbone interact. energy: -2.636 local terms energy: -140.112783 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -406.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.620950 (E_RNA) where: Base-Base interactions energy: -267.358 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.172 local terms energy: -139.091450 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -417.766669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.766669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.766669 (E_RNA) where: Base-Base interactions energy: -270.113 where: short stacking energy: -115.642 Base-Backbone interact. energy: -0.018 local terms energy: -147.635372 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -38.789 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -370.373760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.373760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.373760 (E_RNA) where: Base-Base interactions energy: -244.206 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.527 local terms energy: -125.640566 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -359.453385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.453385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.453385 (E_RNA) where: Base-Base interactions energy: -243.906 where: short stacking energy: -108.690 Base-Backbone interact. energy: -0.373 local terms energy: -115.174593 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -239.114561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.114561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.114561 (E_RNA) where: Base-Base interactions energy: -152.897 where: short stacking energy: -69.995 Base-Backbone interact. energy: -1.249 local terms energy: -84.969210 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -9.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -148.732802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.732802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.732802 (E_RNA) where: Base-Base interactions energy: -58.797 where: short stacking energy: -33.107 Base-Backbone interact. energy: -0.212 local terms energy: -89.723937 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -0.080 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: 258 Temperature: 1.300000 Total energy: -136.609842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.609842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.609842 (E_RNA) where: Base-Base interactions energy: -55.977 where: short stacking energy: -44.939 Base-Backbone interact. energy: -1.477 local terms energy: -79.156424 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -17.969 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -120.131226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.131226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.131226 (E_RNA) where: Base-Base interactions energy: -46.028 where: short stacking energy: -43.205 Base-Backbone interact. energy: 1.374 local terms energy: -75.477086 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -489.909872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.909872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909872 (E_RNA) where: Base-Base interactions energy: -330.591 where: short stacking energy: -148.293 Base-Backbone interact. energy: 0.130 local terms energy: -159.449339 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -435.653000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.653000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.653000 (E_RNA) where: Base-Base interactions energy: -286.915 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.255 local terms energy: -148.482906 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -401.457522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.457522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.457522 (E_RNA) where: Base-Base interactions energy: -265.508 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.097 local terms energy: -135.853311 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -416.626711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.626711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.626711 (E_RNA) where: Base-Base interactions energy: -276.768 where: short stacking energy: -121.723 Base-Backbone interact. energy: -0.142 local terms energy: -139.716572 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -378.569575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.569575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.569575 (E_RNA) where: Base-Base interactions energy: -239.349 where: short stacking energy: -95.284 Base-Backbone interact. energy: -0.595 local terms energy: -138.625515 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -370.138638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.138638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.138638 (E_RNA) where: Base-Base interactions energy: -234.349 where: short stacking energy: -107.807 Base-Backbone interact. energy: 0.276 local terms energy: -136.066309 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -248.003074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.003074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.003074 (E_RNA) where: Base-Base interactions energy: -137.877 where: short stacking energy: -61.153 Base-Backbone interact. energy: -0.461 local terms energy: -109.665180 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -129.457479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.457479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.457479 (E_RNA) where: Base-Base interactions energy: -44.271 where: short stacking energy: -27.663 Base-Backbone interact. energy: -0.367 local terms energy: -84.819956 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -133.926325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.926325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.926325 (E_RNA) where: Base-Base interactions energy: -43.704 where: short stacking energy: -43.440 Base-Backbone interact. energy: -0.332 local terms energy: -89.890693 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -4.993 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -140.121723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.121723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.121723 (E_RNA) where: Base-Base interactions energy: -53.148 where: short stacking energy: -37.461 Base-Backbone interact. energy: -0.512 local terms energy: -86.461157 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -478.774220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.774220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.774220 (E_RNA) where: Base-Base interactions energy: -331.906 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.605 local terms energy: -146.263103 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -427.865807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.865807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.865807 (E_RNA) where: Base-Base interactions energy: -292.512 where: short stacking energy: -105.438 Base-Backbone interact. energy: -2.045 local terms energy: -133.308178 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -35.165 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: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -435.797070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.797070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.797070 (E_RNA) where: Base-Base interactions energy: -279.666 where: short stacking energy: -127.935 Base-Backbone interact. energy: -0.752 local terms energy: -155.378706 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -385.855886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.855886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.855886 (E_RNA) where: Base-Base interactions energy: -249.409 where: short stacking energy: -95.367 Base-Backbone interact. energy: -0.749 local terms energy: -135.698166 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -378.023510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.023510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.023510 (E_RNA) where: Base-Base interactions energy: -244.163 where: short stacking energy: -104.266 Base-Backbone interact. energy: -0.894 local terms energy: -132.965999 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -32.981 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -332.880612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.880612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.880612 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -94.170 Base-Backbone interact. energy: -0.931 local terms energy: -126.399474 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -183.700177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.700177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.700177 (E_RNA) where: Base-Base interactions energy: -86.960 where: short stacking energy: -62.033 Base-Backbone interact. energy: 0.295 local terms energy: -97.034535 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -8.020 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -156.561515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.561515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.561515 (E_RNA) where: Base-Base interactions energy: -58.294 where: short stacking energy: -47.003 Base-Backbone interact. energy: -0.551 local terms energy: -97.717002 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -11.083 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -150.271064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.271064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.271064 (E_RNA) where: Base-Base interactions energy: -62.820 where: short stacking energy: -35.309 Base-Backbone interact. energy: -0.445 local terms energy: -87.006146 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -4.611 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: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -136.618011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.618011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.618011 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.653 local terms energy: -88.661694 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: 3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -474.546697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.546697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.546697 (E_RNA) where: Base-Base interactions energy: -315.433 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.062 local terms energy: -159.051661 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -45.641 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: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -435.740701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.740701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.740701 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -112.471 Base-Backbone interact. energy: -0.373 local terms energy: -128.924305 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -420.911481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.911481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.911481 (E_RNA) where: Base-Base interactions energy: -284.889 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.228 local terms energy: -135.794651 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -417.636625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.636625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.636625 (E_RNA) where: Base-Base interactions energy: -268.835 where: short stacking energy: -126.073 Base-Backbone interact. energy: -0.048 local terms energy: -148.753366 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -42.074 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -353.084923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.084923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.084923 (E_RNA) where: Base-Base interactions energy: -221.708 where: short stacking energy: -99.938 Base-Backbone interact. energy: -1.568 local terms energy: -129.808590 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -342.568554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.568554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.568554 (E_RNA) where: Base-Base interactions energy: -208.136 where: short stacking energy: -85.148 Base-Backbone interact. energy: -1.340 local terms energy: -133.092987 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -28.004 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -170.219022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.219022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.219022 (E_RNA) where: Base-Base interactions energy: -69.150 where: short stacking energy: -44.942 Base-Backbone interact. energy: -0.971 local terms energy: -100.097968 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -7.926 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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -152.954991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.954991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954991 (E_RNA) where: Base-Base interactions energy: -54.846 where: short stacking energy: -51.460 Base-Backbone interact. energy: -0.119 local terms energy: -97.989354 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -11.416 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -130.088990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.088990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.088990 (E_RNA) where: Base-Base interactions energy: -37.476 where: short stacking energy: -36.629 Base-Backbone interact. energy: -0.640 local terms energy: -91.972745 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -136.481324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.481324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.481324 (E_RNA) where: Base-Base interactions energy: -40.894 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.681 local terms energy: -94.906071 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -443.064198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.064198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.064198 (E_RNA) where: Base-Base interactions energy: -302.266 where: short stacking energy: -111.414 Base-Backbone interact. energy: -1.388 local terms energy: -139.411092 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -465.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.637944 (E_RNA) where: Base-Base interactions energy: -325.854 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.349 local terms energy: -139.434558 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -42.085 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: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -426.932840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.932840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.932840 (E_RNA) where: Base-Base interactions energy: -276.762 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.299 local terms energy: -149.871623 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -391.180204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.180204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.180204 (E_RNA) where: Base-Base interactions energy: -257.072 where: short stacking energy: -103.971 Base-Backbone interact. energy: 1.400 local terms energy: -135.508323 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -377.197016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.197016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.197016 (E_RNA) where: Base-Base interactions energy: -248.985 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.082 local terms energy: -128.130489 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -31.717 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: 262 Temperature: 1.150000 Total energy: -327.645385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.645385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.645385 (E_RNA) where: Base-Base interactions energy: -212.322 where: short stacking energy: -86.031 Base-Backbone interact. energy: -0.083 local terms energy: -115.240216 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -22.740 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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -162.637004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.637004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.637004 (E_RNA) where: Base-Base interactions energy: -56.714 where: short stacking energy: -54.103 Base-Backbone interact. energy: 0.022 local terms energy: -105.944515 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -6.112 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -153.902107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.902107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.902107 (E_RNA) where: Base-Base interactions energy: -73.307 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.264 local terms energy: -80.330874 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -137.160530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.160530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.160530 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -32.786 Base-Backbone interact. energy: -0.807 local terms energy: -95.473330 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -124.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.106340 (E_RNA) where: Base-Base interactions energy: -37.363 where: short stacking energy: -38.399 Base-Backbone interact. energy: -0.228 local terms energy: -86.514593 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -465.659775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.659775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659775 (E_RNA) where: Base-Base interactions energy: -312.747 where: short stacking energy: -119.474 Base-Backbone interact. energy: -2.309 local terms energy: -150.603665 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -35.488 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: 263 Temperature: 0.950000 Total energy: -471.516508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.516508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.516508 (E_RNA) where: Base-Base interactions energy: -314.048 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.315 local terms energy: -157.153720 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.240 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -425.033903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.033903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.033903 (E_RNA) where: Base-Base interactions energy: -276.270 where: short stacking energy: -131.147 Base-Backbone interact. energy: -0.410 local terms energy: -148.354703 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -39.216 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -406.189265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.189265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.189265 (E_RNA) where: Base-Base interactions energy: -260.950 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.009 local terms energy: -145.229840 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -395.677114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.677114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.677114 (E_RNA) where: Base-Base interactions energy: -258.359 where: short stacking energy: -123.981 Base-Backbone interact. energy: -0.002 local terms energy: -137.316525 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -42.096 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: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -316.422286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.422286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.422286 (E_RNA) where: Base-Base interactions energy: -200.659 where: short stacking energy: -91.735 Base-Backbone interact. energy: -0.229 local terms energy: -115.534688 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -8.984 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -171.646706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.646706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.646706 (E_RNA) where: Base-Base interactions energy: -85.915 where: short stacking energy: -52.785 Base-Backbone interact. energy: -0.112 local terms energy: -85.619937 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -146.135786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.135786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.135786 (E_RNA) where: Base-Base interactions energy: -49.019 where: short stacking energy: -49.019 Base-Backbone interact. energy: -0.733 local terms energy: -96.383641 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -132.008901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.008901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.008901 (E_RNA) where: Base-Base interactions energy: -61.953 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.501 local terms energy: -69.554312 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: 2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -124.421785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.421785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.421785 (E_RNA) where: Base-Base interactions energy: -33.607 where: short stacking energy: -33.607 Base-Backbone interact. energy: -0.563 local terms energy: -90.252252 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -482.826066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.826066 (E_RNA) where: Base-Base interactions energy: -320.695 where: short stacking energy: -140.543 Base-Backbone interact. energy: -0.354 local terms energy: -161.776907 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -431.540331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.540331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.540331 (E_RNA) where: Base-Base interactions energy: -298.264 where: short stacking energy: -111.441 Base-Backbone interact. energy: -1.710 local terms energy: -131.565575 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -31.763 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -426.563723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.563723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.563723 (E_RNA) where: Base-Base interactions energy: -275.045 where: short stacking energy: -124.062 Base-Backbone interact. energy: -0.436 local terms energy: -151.082240 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -375.860249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.860249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.860249 (E_RNA) where: Base-Base interactions energy: -241.322 where: short stacking energy: -115.776 Base-Backbone interact. energy: -0.296 local terms energy: -134.242728 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -380.344519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.344519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.344519 (E_RNA) where: Base-Base interactions energy: -245.805 where: short stacking energy: -110.679 Base-Backbone interact. energy: 0.334 local terms energy: -134.872704 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -323.953084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.953084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.953084 (E_RNA) where: Base-Base interactions energy: -200.001 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.391 local terms energy: -123.561621 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -24.743 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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -194.035295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.035295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.035295 (E_RNA) where: Base-Base interactions energy: -106.884 where: short stacking energy: -57.273 Base-Backbone interact. energy: 0.477 local terms energy: -87.627766 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -2.103 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: 264 Temperature: 1.250000 Total energy: -139.066074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.066074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.066074 (E_RNA) where: Base-Base interactions energy: -43.375 where: short stacking energy: -34.720 Base-Backbone interact. energy: -0.454 local terms energy: -95.237233 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: 5.125 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -140.859509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.859509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.859509 (E_RNA) where: Base-Base interactions energy: -49.400 where: short stacking energy: -44.581 Base-Backbone interact. energy: -0.399 local terms energy: -91.059932 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -15.153 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: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -117.590259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.590259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.590259 (E_RNA) where: Base-Base interactions energy: -41.921 where: short stacking energy: -37.223 Base-Backbone interact. energy: 0.885 local terms energy: -76.554221 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: 5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -481.297970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.297970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.297970 (E_RNA) where: Base-Base interactions energy: -327.041 where: short stacking energy: -141.446 Base-Backbone interact. energy: 0.288 local terms energy: -154.545455 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -426.601046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.601046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.601046 (E_RNA) where: Base-Base interactions energy: -276.814 where: short stacking energy: -121.572 Base-Backbone interact. energy: -0.014 local terms energy: -149.773169 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -438.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.979765 (E_RNA) where: Base-Base interactions energy: -298.737 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.357 local terms energy: -139.885389 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -33.925 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -405.581942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.581942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.581942 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.112 local terms energy: -146.274249 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -35.486 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -364.714637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.714637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.714637 (E_RNA) where: Base-Base interactions energy: -237.540 where: short stacking energy: -106.236 Base-Backbone interact. energy: -1.004 local terms energy: -126.170239 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -335.517550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.517550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.517550 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.114 local terms energy: -120.172554 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -170.030290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.030290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.030290 (E_RNA) where: Base-Base interactions energy: -58.971 where: short stacking energy: -53.180 Base-Backbone interact. energy: 0.900 local terms energy: -111.959372 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.011 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -145.549917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.549917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.549917 (E_RNA) where: Base-Base interactions energy: -61.620 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.183 local terms energy: -83.747836 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -130.697677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.697677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.697677 (E_RNA) where: Base-Base interactions energy: -45.438 where: short stacking energy: -45.438 Base-Backbone interact. energy: -0.526 local terms energy: -84.733751 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -11.548 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: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -125.311841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.311841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.311841 (E_RNA) where: Base-Base interactions energy: -36.056 where: short stacking energy: -31.741 Base-Backbone interact. energy: -0.507 local terms energy: -88.749157 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -16.759 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -478.417636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.417636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.417636 (E_RNA) where: Base-Base interactions energy: -327.808 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.255 local terms energy: -150.354494 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.397 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -447.312039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.312039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.312039 (E_RNA) where: Base-Base interactions energy: -290.970 where: short stacking energy: -133.036 Base-Backbone interact. energy: -0.044 local terms energy: -156.298744 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -419.116883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.116883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.116883 (E_RNA) where: Base-Base interactions energy: -289.047 where: short stacking energy: -110.437 Base-Backbone interact. energy: 0.075 local terms energy: -130.144817 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -31.263 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -389.359600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.359600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.359600 (E_RNA) where: Base-Base interactions energy: -274.236 where: short stacking energy: -120.497 Base-Backbone interact. energy: 4.356 local terms energy: -119.479466 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -36.191 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -349.509302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.509302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.509302 (E_RNA) where: Base-Base interactions energy: -229.890 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.939 local terms energy: -118.679928 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -361.735073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.735073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.735073 (E_RNA) where: Base-Base interactions energy: -237.897 where: short stacking energy: -95.555 Base-Backbone interact. energy: -0.152 local terms energy: -123.685721 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -21.244 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -164.370329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.370329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.370329 (E_RNA) where: Base-Base interactions energy: -73.937 where: short stacking energy: -55.556 Base-Backbone interact. energy: -0.200 local terms energy: -90.233233 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -3.574 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -162.774466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.774466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.774466 (E_RNA) where: Base-Base interactions energy: -85.119 where: short stacking energy: -62.579 Base-Backbone interact. energy: -0.432 local terms energy: -77.223824 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -3.950 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -119.998934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.998934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.998934 (E_RNA) where: Base-Base interactions energy: -36.185 where: short stacking energy: -21.184 Base-Backbone interact. energy: -0.330 local terms energy: -83.483805 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: 4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -134.422043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.422043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.422043 (E_RNA) where: Base-Base interactions energy: -64.301 where: short stacking energy: -31.648 Base-Backbone interact. energy: 0.867 local terms energy: -70.987432 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: 2.459 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -480.621427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.621427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.621427 (E_RNA) where: Base-Base interactions energy: -324.406 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.242 local terms energy: -155.973978 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -444.027155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.027155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.027155 (E_RNA) where: Base-Base interactions energy: -298.170 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.004 local terms energy: -145.853100 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -426.510853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.510853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.510853 (E_RNA) where: Base-Base interactions energy: -292.425 where: short stacking energy: -118.570 Base-Backbone interact. energy: -2.146 local terms energy: -131.940343 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -35.476 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -362.926237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.926237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.926237 (E_RNA) where: Base-Base interactions energy: -222.122 where: short stacking energy: -94.622 Base-Backbone interact. energy: -0.108 local terms energy: -140.696109 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -354.050734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.050734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.050734 (E_RNA) where: Base-Base interactions energy: -226.287 where: short stacking energy: -107.618 Base-Backbone interact. energy: -0.824 local terms energy: -126.939463 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -336.879207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.879207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879207 (E_RNA) where: Base-Base interactions energy: -215.718 where: short stacking energy: -93.672 Base-Backbone interact. energy: -0.832 local terms energy: -120.329810 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -27.412 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -153.481241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.481241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.481241 (E_RNA) where: Base-Base interactions energy: -60.881 where: short stacking energy: -42.772 Base-Backbone interact. energy: 7.690 local terms energy: -100.289754 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -136.392203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.392203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.392203 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -37.730 Base-Backbone interact. energy: -0.142 local terms energy: -96.471350 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -2.517 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -153.396245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.396245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.396245 (E_RNA) where: Base-Base interactions energy: -72.070 where: short stacking energy: -34.825 Base-Backbone interact. energy: -1.111 local terms energy: -80.214886 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -12.325 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -131.159022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.159022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.159022 (E_RNA) where: Base-Base interactions energy: -46.270 where: short stacking energy: -40.014 Base-Backbone interact. energy: -0.046 local terms energy: -84.843115 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.688 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -471.278866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.278866 (E_RNA) where: Base-Base interactions energy: -323.980 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.004 local terms energy: -147.295303 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -44.759 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: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -446.357097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.357097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.357097 (E_RNA) where: Base-Base interactions energy: -287.660 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.628 local terms energy: -158.069789 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -406.539212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.539212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.539212 (E_RNA) where: Base-Base interactions energy: -273.192 where: short stacking energy: -91.348 Base-Backbone interact. energy: -0.015 local terms energy: -133.331722 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -377.600510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.600510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.600510 (E_RNA) where: Base-Base interactions energy: -251.619 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.337 local terms energy: -125.644904 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -373.950755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.950755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.950755 (E_RNA) where: Base-Base interactions energy: -239.405 where: short stacking energy: -117.684 Base-Backbone interact. energy: 2.165 local terms energy: -136.711400 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -34.250 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -354.080110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.080110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.080110 (E_RNA) where: Base-Base interactions energy: -226.505 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.150 local terms energy: -127.424773 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -32.975 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: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -161.641505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.641505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.641505 (E_RNA) where: Base-Base interactions energy: -57.787 where: short stacking energy: -52.607 Base-Backbone interact. energy: -0.521 local terms energy: -103.332944 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -13.838 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -170.809284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.809284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.809284 (E_RNA) where: Base-Base interactions energy: -88.317 where: short stacking energy: -45.156 Base-Backbone interact. energy: 1.622 local terms energy: -84.115002 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -188.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.100411 (E_RNA) where: Base-Base interactions energy: -95.976 where: short stacking energy: -55.986 Base-Backbone interact. energy: -0.326 local terms energy: -91.798610 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -115.744688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.744688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.744688 (E_RNA) where: Base-Base interactions energy: -38.632 where: short stacking energy: -33.641 Base-Backbone interact. energy: -0.328 local terms energy: -76.784741 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: 9.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -497.582841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.582841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.582841 (E_RNA) where: Base-Base interactions energy: -334.808 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.019 local terms energy: -162.756283 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -440.981899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.981899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.981899 (E_RNA) where: Base-Base interactions energy: -305.684 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.625 local terms energy: -134.672841 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -38.816 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -410.822529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.822529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.822529 (E_RNA) where: Base-Base interactions energy: -267.838 where: short stacking energy: -104.503 Base-Backbone interact. energy: -0.494 local terms energy: -142.490794 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -31.889 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: 269 Temperature: 1.050000 Total energy: -383.969666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.969666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.969666 (E_RNA) where: Base-Base interactions energy: -262.142 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.021 local terms energy: -121.806807 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -373.217416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.217416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.217416 (E_RNA) where: Base-Base interactions energy: -241.965 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.189 local terms energy: -131.063669 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -345.537762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.537762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.537762 (E_RNA) where: Base-Base interactions energy: -216.907 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.011 local terms energy: -128.619445 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -28.804 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: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -143.292244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.292244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.292244 (E_RNA) where: Base-Base interactions energy: -47.930 where: short stacking energy: -42.524 Base-Backbone interact. energy: 0.041 local terms energy: -95.402595 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.423 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -178.797141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.797141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.797141 (E_RNA) where: Base-Base interactions energy: -70.917 where: short stacking energy: -39.802 Base-Backbone interact. energy: -1.533 local terms energy: -106.347091 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -122.811444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.811444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.811444 (E_RNA) where: Base-Base interactions energy: -36.451 where: short stacking energy: -33.885 Base-Backbone interact. energy: -0.205 local terms energy: -86.155345 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -141.533383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.533383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.533383 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -37.275 Base-Backbone interact. energy: 0.048 local terms energy: -97.861745 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -19.364 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -480.453742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.453742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.453742 (E_RNA) where: Base-Base interactions energy: -326.236 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.014 local terms energy: -154.203910 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -44.704 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -449.167063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.167063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.167063 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -137.674 Base-Backbone interact. energy: -0.182 local terms energy: -149.621952 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -423.255472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.255472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.255472 (E_RNA) where: Base-Base interactions energy: -281.183 where: short stacking energy: -130.767 Base-Backbone interact. energy: -0.515 local terms energy: -141.557908 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -399.530491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.530491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.530491 (E_RNA) where: Base-Base interactions energy: -264.740 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.120 local terms energy: -134.670392 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -375.888494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.888494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.888494 (E_RNA) where: Base-Base interactions energy: -235.631 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.036 local terms energy: -140.221156 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -347.374141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.374141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.374141 (E_RNA) where: Base-Base interactions energy: -222.749 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.283 local terms energy: -124.342460 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -212.118503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.118503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.118503 (E_RNA) where: Base-Base interactions energy: -118.978 where: short stacking energy: -64.296 Base-Backbone interact. energy: -0.465 local terms energy: -92.675398 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -133.593334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.593334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.593334 (E_RNA) where: Base-Base interactions energy: -47.764 where: short stacking energy: -47.157 Base-Backbone interact. energy: -0.172 local terms energy: -85.656917 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -143.845159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.845159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.845159 (E_RNA) where: Base-Base interactions energy: -43.048 where: short stacking energy: -42.673 Base-Backbone interact. energy: -0.634 local terms energy: -100.162969 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -14.261 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -123.345508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.345508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.345508 (E_RNA) where: Base-Base interactions energy: -41.546 where: short stacking energy: -38.322 Base-Backbone interact. energy: -1.136 local terms energy: -80.663472 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -485.784045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.784045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.784045 (E_RNA) where: Base-Base interactions energy: -333.992 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.158 local terms energy: -151.634737 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -435.785478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.785478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.785478 (E_RNA) where: Base-Base interactions energy: -289.074 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.583 local terms energy: -146.128133 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -39.786 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -445.924498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.924498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.924498 (E_RNA) where: Base-Base interactions energy: -290.590 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.163 local terms energy: -155.171277 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -361.291383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.291383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.291383 (E_RNA) where: Base-Base interactions energy: -232.493 where: short stacking energy: -100.787 Base-Backbone interact. energy: -0.457 local terms energy: -128.341755 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -385.028988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.028988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.028988 (E_RNA) where: Base-Base interactions energy: -266.333 where: short stacking energy: -90.636 Base-Backbone interact. energy: 1.659 local terms energy: -120.355006 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -337.278253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.278253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.278253 (E_RNA) where: Base-Base interactions energy: -216.554 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.436 local terms energy: -120.288676 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -23.194 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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -164.960567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.960567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.960567 (E_RNA) where: Base-Base interactions energy: -64.212 where: short stacking energy: -62.849 Base-Backbone interact. energy: -0.215 local terms energy: -100.533933 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -154.930739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.930739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.930739 (E_RNA) where: Base-Base interactions energy: -75.216 where: short stacking energy: -53.390 Base-Backbone interact. energy: -1.558 local terms energy: -78.156643 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -133.298834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.298834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.298834 (E_RNA) where: Base-Base interactions energy: -52.341 where: short stacking energy: -41.331 Base-Backbone interact. energy: 0.598 local terms energy: -81.555904 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.210 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -117.185217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.185217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.185217 (E_RNA) where: Base-Base interactions energy: -37.461 where: short stacking energy: -34.771 Base-Backbone interact. energy: 1.335 local terms energy: -81.058872 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: 1.088 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -495.986573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.986573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.986573 (E_RNA) where: Base-Base interactions energy: -333.714 where: short stacking energy: -146.489 Base-Backbone interact. energy: 0.951 local terms energy: -163.223412 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -428.789102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.789102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.789102 (E_RNA) where: Base-Base interactions energy: -285.013 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.010 local terms energy: -143.766120 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -429.280242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.280242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.280242 (E_RNA) where: Base-Base interactions energy: -289.983 where: short stacking energy: -129.756 Base-Backbone interact. energy: 0.342 local terms energy: -139.639305 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -377.810670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.810670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.810670 (E_RNA) where: Base-Base interactions energy: -242.022 where: short stacking energy: -111.119 Base-Backbone interact. energy: -0.102 local terms energy: -135.686878 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -32.706 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: 272 Temperature: 1.100000 Total energy: -378.272247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.272247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.272247 (E_RNA) where: Base-Base interactions energy: -247.972 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.413 local terms energy: -129.887447 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -335.881240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.881240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.881240 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -86.814 Base-Backbone interact. energy: -0.693 local terms energy: -117.297762 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -150.390253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.390253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.390253 (E_RNA) where: Base-Base interactions energy: -54.181 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.294 local terms energy: -95.915551 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -149.818879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.818879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.818879 (E_RNA) where: Base-Base interactions energy: -67.133 where: short stacking energy: -48.496 Base-Backbone interact. energy: -0.618 local terms energy: -82.067772 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -142.548645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.548645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.548645 (E_RNA) where: Base-Base interactions energy: -48.520 where: short stacking energy: -48.520 Base-Backbone interact. energy: -1.106 local terms energy: -92.922611 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -146.724737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.724737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.724737 (E_RNA) where: Base-Base interactions energy: -48.118 where: short stacking energy: -32.505 Base-Backbone interact. energy: -0.256 local terms energy: -98.350619 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -489.293985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.293985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.293985 (E_RNA) where: Base-Base interactions energy: -331.494 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.032 local terms energy: -157.767704 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -425.449148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.449148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.449148 (E_RNA) where: Base-Base interactions energy: -286.368 where: short stacking energy: -123.932 Base-Backbone interact. energy: -0.059 local terms energy: -139.022015 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -422.347209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.347209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.347209 (E_RNA) where: Base-Base interactions energy: -281.495 where: short stacking energy: -128.182 Base-Backbone interact. energy: -1.058 local terms energy: -139.794458 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -389.932440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.932440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.932440 (E_RNA) where: Base-Base interactions energy: -253.603 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.462 local terms energy: -135.867420 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -356.392224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.392224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.392224 (E_RNA) where: Base-Base interactions energy: -231.795 where: short stacking energy: -97.727 Base-Backbone interact. energy: 1.164 local terms energy: -125.761209 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -323.493464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.493464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.493464 (E_RNA) where: Base-Base interactions energy: -204.165 where: short stacking energy: -78.289 Base-Backbone interact. energy: -1.465 local terms energy: -117.864119 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -160.888722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.888722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.888722 (E_RNA) where: Base-Base interactions energy: -63.687 where: short stacking energy: -61.783 Base-Backbone interact. energy: 0.368 local terms energy: -97.569728 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -140.493670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.493670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.493670 (E_RNA) where: Base-Base interactions energy: -53.382 where: short stacking energy: -32.564 Base-Backbone interact. energy: -1.170 local terms energy: -85.941920 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -140.985555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.985555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.985555 (E_RNA) where: Base-Base interactions energy: -66.252 where: short stacking energy: -39.616 Base-Backbone interact. energy: 0.612 local terms energy: -75.346107 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: 5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -155.756482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.756482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.756482 (E_RNA) where: Base-Base interactions energy: -68.066 where: short stacking energy: -46.769 Base-Backbone interact. energy: 0.244 local terms energy: -87.935138 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -473.154645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.154645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.154645 (E_RNA) where: Base-Base interactions energy: -325.755 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.050 local terms energy: -147.349042 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -409.666477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.666477 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.418 local terms energy: -141.104176 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -407.520843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.520843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.520843 (E_RNA) where: Base-Base interactions energy: -263.841 where: short stacking energy: -119.762 Base-Backbone interact. energy: -2.192 local terms energy: -141.487614 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -420.947778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.947778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.947778 (E_RNA) where: Base-Base interactions energy: -278.765 where: short stacking energy: -124.505 Base-Backbone interact. energy: 0.354 local terms energy: -142.536666 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -336.168986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.168986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.168986 (E_RNA) where: Base-Base interactions energy: -221.179 where: short stacking energy: -92.127 Base-Backbone interact. energy: -0.192 local terms energy: -114.797564 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -328.737396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.737396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.737396 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.505 local terms energy: -110.756917 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -159.328724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.328724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.328724 (E_RNA) where: Base-Base interactions energy: -64.318 where: short stacking energy: -45.165 Base-Backbone interact. energy: -0.919 local terms energy: -94.092123 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -157.201648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.201648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.201648 (E_RNA) where: Base-Base interactions energy: -50.827 where: short stacking energy: -50.799 Base-Backbone interact. energy: -0.389 local terms energy: -105.985623 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -129.889982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.889982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.889982 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -40.453 Base-Backbone interact. energy: -0.474 local terms energy: -87.685060 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: 5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -133.440951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.440951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.440951 (E_RNA) where: Base-Base interactions energy: -50.662 where: short stacking energy: -35.521 Base-Backbone interact. energy: -1.054 local terms energy: -81.724895 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: 0.688 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -476.394686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.394686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.394686 (E_RNA) where: Base-Base interactions energy: -321.941 where: short stacking energy: -138.935 Base-Backbone interact. energy: 0.616 local terms energy: -155.069685 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -403.885583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.885583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.885583 (E_RNA) where: Base-Base interactions energy: -256.704 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.088 local terms energy: -147.093043 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -387.015940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015940 (E_RNA) where: Base-Base interactions energy: -246.341 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.448 local terms energy: -140.226985 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -421.457771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.457771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.457771 (E_RNA) where: Base-Base interactions energy: -274.895 where: short stacking energy: -130.675 Base-Backbone interact. energy: 1.105 local terms energy: -147.668421 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -43.077 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: 275 Temperature: 1.100000 Total energy: -365.616097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.616097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.616097 (E_RNA) where: Base-Base interactions energy: -240.810 where: short stacking energy: -101.778 Base-Backbone interact. energy: 2.255 local terms energy: -127.061099 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -29.240 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: 275 Temperature: 1.150000 Total energy: -268.186530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.186530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.186530 (E_RNA) where: Base-Base interactions energy: -171.367 where: short stacking energy: -75.384 Base-Backbone interact. energy: -1.183 local terms energy: -95.637231 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -13.346 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -161.829925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.829925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.829925 (E_RNA) where: Base-Base interactions energy: -66.737 where: short stacking energy: -56.595 Base-Backbone interact. energy: 1.460 local terms energy: -96.552236 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -144.223918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.223918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.223918 (E_RNA) where: Base-Base interactions energy: -53.641 where: short stacking energy: -41.512 Base-Backbone interact. energy: -2.128 local terms energy: -88.455034 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -132.714054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.714054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.714054 (E_RNA) where: Base-Base interactions energy: -46.240 where: short stacking energy: -34.947 Base-Backbone interact. energy: -0.356 local terms energy: -86.118696 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -134.527025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.527025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.527025 (E_RNA) where: Base-Base interactions energy: -53.213 where: short stacking energy: -38.374 Base-Backbone interact. energy: -1.467 local terms energy: -79.846770 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -480.353613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.353613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.353613 (E_RNA) where: Base-Base interactions energy: -323.274 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.673 local terms energy: -156.406748 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -403.277983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.277983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.277983 (E_RNA) where: Base-Base interactions energy: -268.450 where: short stacking energy: -112.866 Base-Backbone interact. energy: 0.496 local terms energy: -135.324246 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -31.767 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -422.541475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.541475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.541475 (E_RNA) where: Base-Base interactions energy: -288.439 where: short stacking energy: -135.232 Base-Backbone interact. energy: 0.435 local terms energy: -134.537765 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -384.261786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.261786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.261786 (E_RNA) where: Base-Base interactions energy: -248.979 where: short stacking energy: -105.449 Base-Backbone interact. energy: -0.091 local terms energy: -135.191516 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -375.854946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.854946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.854946 (E_RNA) where: Base-Base interactions energy: -256.765 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.158 local terms energy: -118.932051 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -290.923422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.923422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.923422 (E_RNA) where: Base-Base interactions energy: -181.623 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.066 local terms energy: -109.234353 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -182.732963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.732963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.732963 (E_RNA) where: Base-Base interactions energy: -100.337 where: short stacking energy: -62.999 Base-Backbone interact. energy: -0.354 local terms energy: -82.041896 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -151.795130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.795130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.795130 (E_RNA) where: Base-Base interactions energy: -62.999 where: short stacking energy: -43.307 Base-Backbone interact. energy: -1.177 local terms energy: -87.619903 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -12.700 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -158.510830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.510830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.510830 (E_RNA) where: Base-Base interactions energy: -55.702 where: short stacking energy: -46.929 Base-Backbone interact. energy: -0.250 local terms energy: -102.558792 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -10.138 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -146.232887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.232887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.232887 (E_RNA) where: Base-Base interactions energy: -52.057 where: short stacking energy: -35.377 Base-Backbone interact. energy: -1.154 local terms energy: -93.022222 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -2.040 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -484.744062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.744062 (E_RNA) where: Base-Base interactions energy: -329.546 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.028 local terms energy: -155.169450 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -434.061131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.061131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.061131 (E_RNA) where: Base-Base interactions energy: -294.666 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.013 local terms energy: -139.381610 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -409.175464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.175464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.175464 (E_RNA) where: Base-Base interactions energy: -263.394 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.015 local terms energy: -145.766237 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -391.619122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.619122 (E_RNA) where: Base-Base interactions energy: -256.731 where: short stacking energy: -110.531 Base-Backbone interact. energy: 0.149 local terms energy: -135.037403 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -382.605640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.605640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.605640 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -114.510 Base-Backbone interact. energy: 0.104 local terms energy: -122.468682 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -292.458391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.458391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.458391 (E_RNA) where: Base-Base interactions energy: -184.224 where: short stacking energy: -83.152 Base-Backbone interact. energy: 1.782 local terms energy: -110.016911 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -21.918 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -153.170548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.170548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.170548 (E_RNA) where: Base-Base interactions energy: -60.736 where: short stacking energy: -53.988 Base-Backbone interact. energy: -0.078 local terms energy: -92.357186 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -132.295688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.295688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.295688 (E_RNA) where: Base-Base interactions energy: -45.631 where: short stacking energy: -39.561 Base-Backbone interact. energy: 3.301 local terms energy: -89.966216 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -131.331674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.331674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331674 (E_RNA) where: Base-Base interactions energy: -41.921 where: short stacking energy: -41.921 Base-Backbone interact. energy: -1.230 local terms energy: -88.180284 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -132.167831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.167831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.167831 (E_RNA) where: Base-Base interactions energy: -42.356 where: short stacking energy: -42.356 Base-Backbone interact. energy: 0.043 local terms energy: -89.854722 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -3.452 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -467.919959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.919959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.919959 (E_RNA) where: Base-Base interactions energy: -314.727 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.180 local terms energy: -153.012772 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -433.547211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.547211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.547211 (E_RNA) where: Base-Base interactions energy: -285.531 where: short stacking energy: -129.697 Base-Backbone interact. energy: 0.479 local terms energy: -148.494849 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -393.096647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.096647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.096647 (E_RNA) where: Base-Base interactions energy: -256.789 where: short stacking energy: -110.072 Base-Backbone interact. energy: 0.287 local terms energy: -136.594589 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -394.127210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.127210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.127210 (E_RNA) where: Base-Base interactions energy: -263.775 where: short stacking energy: -119.675 Base-Backbone interact. energy: 0.596 local terms energy: -130.948786 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -402.427488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.427488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.427488 (E_RNA) where: Base-Base interactions energy: -269.725 where: short stacking energy: -122.760 Base-Backbone interact. energy: 0.570 local terms energy: -133.271580 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -312.844977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.844977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.844977 (E_RNA) where: Base-Base interactions energy: -207.235 where: short stacking energy: -88.092 Base-Backbone interact. energy: -0.161 local terms energy: -105.449452 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -21.131 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -143.863186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.863186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.863186 (E_RNA) where: Base-Base interactions energy: -51.588 where: short stacking energy: -42.550 Base-Backbone interact. energy: -0.335 local terms energy: -91.939985 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -147.404418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.404418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.404418 (E_RNA) where: Base-Base interactions energy: -55.033 where: short stacking energy: -45.314 Base-Backbone interact. energy: -0.133 local terms energy: -92.238190 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -8.040 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -140.576393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.576393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.576393 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -28.937 Base-Backbone interact. energy: -1.292 local terms energy: -78.493899 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: 6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -133.589250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.589250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.589250 (E_RNA) where: Base-Base interactions energy: -48.697 where: short stacking energy: -44.468 Base-Backbone interact. energy: 1.995 local terms energy: -86.887797 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -12.652 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -478.720734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.720734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.720734 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -139.488 Base-Backbone interact. energy: -0.013 local terms energy: -157.173291 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -44.116 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -427.734394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.734394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.734394 (E_RNA) where: Base-Base interactions energy: -278.231 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.132 local terms energy: -149.372044 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -401.316194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.316194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.316194 (E_RNA) where: Base-Base interactions energy: -256.993 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.673 local terms energy: -143.650826 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -405.195581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.195581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.195581 (E_RNA) where: Base-Base interactions energy: -272.517 where: short stacking energy: -113.806 Base-Backbone interact. energy: 0.227 local terms energy: -132.905337 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -368.041555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.041555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.041555 (E_RNA) where: Base-Base interactions energy: -248.021 where: short stacking energy: -89.080 Base-Backbone interact. energy: 2.033 local terms energy: -122.052779 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -345.828732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.828732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.828732 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.854 local terms energy: -127.550330 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -31.966 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -146.939588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.939588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.939588 (E_RNA) where: Base-Base interactions energy: -55.627 where: short stacking energy: -44.190 Base-Backbone interact. energy: 4.071 local terms energy: -95.383714 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.677 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -139.361330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.361330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.361330 (E_RNA) where: Base-Base interactions energy: -35.654 where: short stacking energy: -35.263 Base-Backbone interact. energy: -0.183 local terms energy: -103.524434 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -0.736 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -128.400452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.400452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.400452 (E_RNA) where: Base-Base interactions energy: -36.893 where: short stacking energy: -28.563 Base-Backbone interact. energy: 2.645 local terms energy: -94.152620 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: 4.717 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -131.205346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205346 (E_RNA) where: Base-Base interactions energy: -47.462 where: short stacking energy: -34.292 Base-Backbone interact. energy: -0.435 local terms energy: -83.308730 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -479.062140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.062140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.062140 (E_RNA) where: Base-Base interactions energy: -323.750 where: short stacking energy: -143.632 Base-Backbone interact. energy: -0.628 local terms energy: -154.684799 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -436.932928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.932928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.932928 (E_RNA) where: Base-Base interactions energy: -287.947 where: short stacking energy: -124.952 Base-Backbone interact. energy: -0.601 local terms energy: -148.385312 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -40.645 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: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -406.936114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.936114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.936114 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -121.015 Base-Backbone interact. energy: -1.775 local terms energy: -145.647555 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -396.861764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.861764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.861764 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -124.098 Base-Backbone interact. energy: 2.369 local terms energy: -140.151290 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -39.931 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -369.555233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.555233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.555233 (E_RNA) where: Base-Base interactions energy: -239.383 where: short stacking energy: -112.676 Base-Backbone interact. energy: -0.145 local terms energy: -130.027342 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -349.041743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.041743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.041743 (E_RNA) where: Base-Base interactions energy: -226.457 where: short stacking energy: -89.266 Base-Backbone interact. energy: -0.263 local terms energy: -122.321127 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -165.415948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.415948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.415948 (E_RNA) where: Base-Base interactions energy: -80.660 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.516 local terms energy: -84.240073 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -2.707 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -139.083741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.083741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.083741 (E_RNA) where: Base-Base interactions energy: -40.033 where: short stacking energy: -38.892 Base-Backbone interact. energy: -0.747 local terms energy: -98.303827 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -20.928 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -149.636955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.636955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.636955 (E_RNA) where: Base-Base interactions energy: -61.261 where: short stacking energy: -44.274 Base-Backbone interact. energy: -0.138 local terms energy: -88.238186 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -3.243 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: 280 Temperature: 1.350000 Total energy: -121.557224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.557224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.557224 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -35.299 Base-Backbone interact. energy: -0.550 local terms energy: -78.151004 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -7.757 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -477.205956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.205956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.205956 (E_RNA) where: Base-Base interactions energy: -315.391 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.013 local terms energy: -161.802266 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.092 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -427.696364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.696364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.696364 (E_RNA) where: Base-Base interactions energy: -285.930 where: short stacking energy: -133.652 Base-Backbone interact. energy: -0.632 local terms energy: -141.134356 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -408.247224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.247224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.247224 (E_RNA) where: Base-Base interactions energy: -277.606 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.380 local terms energy: -130.261190 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -36.498 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -383.637192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.637192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.637192 (E_RNA) where: Base-Base interactions energy: -250.873 where: short stacking energy: -109.690 Base-Backbone interact. energy: 0.440 local terms energy: -133.203737 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -33.279 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: 281 Temperature: 1.100000 Total energy: -383.062746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.062746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.062746 (E_RNA) where: Base-Base interactions energy: -247.105 where: short stacking energy: -111.659 Base-Backbone interact. energy: -0.288 local terms energy: -135.669369 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -30.178 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -338.416649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.416649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.416649 (E_RNA) where: Base-Base interactions energy: -212.240 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.319 local terms energy: -125.858310 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -149.797553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.797553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.797553 (E_RNA) where: Base-Base interactions energy: -52.700 where: short stacking energy: -44.175 Base-Backbone interact. energy: -1.217 local terms energy: -95.880977 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -143.997605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.997605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.997605 (E_RNA) where: Base-Base interactions energy: -49.514 where: short stacking energy: -34.254 Base-Backbone interact. energy: 1.125 local terms energy: -95.609228 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: 4.718 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -143.979413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.979413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.979413 (E_RNA) where: Base-Base interactions energy: -57.156 where: short stacking energy: -46.588 Base-Backbone interact. energy: -0.471 local terms energy: -86.352467 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -11.705 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -135.243268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.243268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.243268 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -36.474 Base-Backbone interact. energy: 0.163 local terms energy: -82.458592 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -12.139 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -477.051550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051550 (E_RNA) where: Base-Base interactions energy: -325.172 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.369 local terms energy: -151.510409 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -442.224796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.224796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.224796 (E_RNA) where: Base-Base interactions energy: -286.269 where: short stacking energy: -122.413 Base-Backbone interact. energy: -0.010 local terms energy: -155.945040 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -378.610212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.610212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.610212 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -102.834 Base-Backbone interact. energy: -0.078 local terms energy: -133.068530 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -397.412511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.412511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.412511 (E_RNA) where: Base-Base interactions energy: -255.873 where: short stacking energy: -117.182 Base-Backbone interact. energy: -0.461 local terms energy: -141.079298 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -393.742760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.742760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.742760 (E_RNA) where: Base-Base interactions energy: -270.774 where: short stacking energy: -97.900 Base-Backbone interact. energy: -0.426 local terms energy: -122.542165 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -345.282527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.282527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.282527 (E_RNA) where: Base-Base interactions energy: -216.556 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.578 local terms energy: -128.147817 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -146.037954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.037954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.037954 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -31.197 Base-Backbone interact. energy: -0.869 local terms energy: -100.481376 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -132.307034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.307034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.307034 (E_RNA) where: Base-Base interactions energy: -57.163 where: short stacking energy: -47.183 Base-Backbone interact. energy: -1.128 local terms energy: -74.015863 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -137.598456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.598456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.598456 (E_RNA) where: Base-Base interactions energy: -38.444 where: short stacking energy: -24.439 Base-Backbone interact. energy: -1.748 local terms energy: -97.406080 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -142.916434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.916434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.916434 (E_RNA) where: Base-Base interactions energy: -70.421 where: short stacking energy: -45.932 Base-Backbone interact. energy: -0.544 local terms energy: -71.951857 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -474.600996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.600996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.600996 (E_RNA) where: Base-Base interactions energy: -316.320 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.007 local terms energy: -158.273902 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -417.160930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.160930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.160930 (E_RNA) where: Base-Base interactions energy: -268.650 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.053 local terms energy: -148.458798 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -397.628306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.628306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.628306 (E_RNA) where: Base-Base interactions energy: -250.594 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.020 local terms energy: -147.014747 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -404.052854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.052854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.052854 (E_RNA) where: Base-Base interactions energy: -254.151 where: short stacking energy: -119.754 Base-Backbone interact. energy: 0.762 local terms energy: -150.663598 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -382.837307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.837307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837307 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -115.214 Base-Backbone interact. energy: 2.025 local terms energy: -128.628459 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.190 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -356.348443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.348443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.348443 (E_RNA) where: Base-Base interactions energy: -220.814 where: short stacking energy: -93.280 Base-Backbone interact. energy: -1.961 local terms energy: -133.573903 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -29.117 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -150.738179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.738179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.738179 (E_RNA) where: Base-Base interactions energy: -47.292 where: short stacking energy: -43.991 Base-Backbone interact. energy: -1.372 local terms energy: -102.073301 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -153.436908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.436908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.436908 (E_RNA) where: Base-Base interactions energy: -57.331 where: short stacking energy: -27.785 Base-Backbone interact. energy: -1.648 local terms energy: -94.457182 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: 1.522 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -131.094972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.094972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.094972 (E_RNA) where: Base-Base interactions energy: -45.309 where: short stacking energy: -44.847 Base-Backbone interact. energy: -2.060 local terms energy: -83.725941 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -5.309 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -120.876657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.876657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.876657 (E_RNA) where: Base-Base interactions energy: -33.909 where: short stacking energy: -31.662 Base-Backbone interact. energy: -0.722 local terms energy: -86.244760 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: 8.025 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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -475.412538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.412538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.412538 (E_RNA) where: Base-Base interactions energy: -319.794 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.200 local terms energy: -155.418592 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -426.607589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.607589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.607589 (E_RNA) where: Base-Base interactions energy: -288.384 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.639 local terms energy: -137.585448 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -432.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.524233 (E_RNA) where: Base-Base interactions energy: -281.986 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.423 local terms energy: -150.115258 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -39.924 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -403.498677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.498677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.498677 (E_RNA) where: Base-Base interactions energy: -260.377 where: short stacking energy: -119.152 Base-Backbone interact. energy: -0.981 local terms energy: -142.140813 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -360.385734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.385734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.385734 (E_RNA) where: Base-Base interactions energy: -229.983 where: short stacking energy: -108.022 Base-Backbone interact. energy: -0.069 local terms energy: -130.333657 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -34.104 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -351.760449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.760449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.760449 (E_RNA) where: Base-Base interactions energy: -232.708 where: short stacking energy: -92.585 Base-Backbone interact. energy: -0.869 local terms energy: -118.183435 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -159.250486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.250486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.250486 (E_RNA) where: Base-Base interactions energy: -69.884 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.519 local terms energy: -88.847663 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -157.819291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.819291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.819291 (E_RNA) where: Base-Base interactions energy: -64.304 where: short stacking energy: -40.800 Base-Backbone interact. energy: 0.938 local terms energy: -94.453146 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -174.136883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.136883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.136883 (E_RNA) where: Base-Base interactions energy: -88.489 where: short stacking energy: -47.691 Base-Backbone interact. energy: -0.209 local terms energy: -85.439661 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -2.801 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -123.417313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.417313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.417313 (E_RNA) where: Base-Base interactions energy: -37.804 where: short stacking energy: -25.017 Base-Backbone interact. energy: -0.808 local terms energy: -84.805279 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -473.662875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.662875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.662875 (E_RNA) where: Base-Base interactions energy: -313.441 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.137 local terms energy: -160.084555 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -431.498328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.498328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.498328 (E_RNA) where: Base-Base interactions energy: -273.824 where: short stacking energy: -123.741 Base-Backbone interact. energy: -0.015 local terms energy: -157.659814 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -421.942580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.942580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.942580 (E_RNA) where: Base-Base interactions energy: -281.550 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.491 local terms energy: -139.901064 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -389.635403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.635403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.635403 (E_RNA) where: Base-Base interactions energy: -253.886 where: short stacking energy: -115.237 Base-Backbone interact. energy: -1.256 local terms energy: -134.493026 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -386.776862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.776862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.776862 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.479 local terms energy: -141.307345 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -352.668910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.668910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.668910 (E_RNA) where: Base-Base interactions energy: -233.394 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.509 local terms energy: -118.765780 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -172.588608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.588608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.588608 (E_RNA) where: Base-Base interactions energy: -71.134 where: short stacking energy: -60.546 Base-Backbone interact. energy: 0.356 local terms energy: -101.810694 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -190.947871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.947871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.947871 (E_RNA) where: Base-Base interactions energy: -88.136 where: short stacking energy: -43.555 Base-Backbone interact. energy: 1.957 local terms energy: -104.769272 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -127.186306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.186306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.186306 (E_RNA) where: Base-Base interactions energy: -47.666 where: short stacking energy: -42.747 Base-Backbone interact. energy: -0.587 local terms energy: -78.933270 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -13.158 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -124.740229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.740229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.740229 (E_RNA) where: Base-Base interactions energy: -47.743 where: short stacking energy: -47.236 Base-Backbone interact. energy: 1.263 local terms energy: -78.260295 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -482.482796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.482796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.482796 (E_RNA) where: Base-Base interactions energy: -329.374 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.259 local terms energy: -152.850290 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -425.093120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.093120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.093120 (E_RNA) where: Base-Base interactions energy: -289.536 where: short stacking energy: -128.581 Base-Backbone interact. energy: -0.497 local terms energy: -135.060170 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -404.897754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.897754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.897754 (E_RNA) where: Base-Base interactions energy: -264.660 where: short stacking energy: -113.893 Base-Backbone interact. energy: -0.181 local terms energy: -140.056803 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -381.301278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.301278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.301278 (E_RNA) where: Base-Base interactions energy: -250.799 where: short stacking energy: -107.611 Base-Backbone interact. energy: -1.787 local terms energy: -128.715200 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -36.555 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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -351.757593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.757593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.757593 (E_RNA) where: Base-Base interactions energy: -226.401 where: short stacking energy: -93.779 Base-Backbone interact. energy: -1.623 local terms energy: -123.733284 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -22.360 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -352.783682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.783682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.783682 (E_RNA) where: Base-Base interactions energy: -238.768 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.307 local terms energy: -113.708979 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -196.227559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.227559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.227559 (E_RNA) where: Base-Base interactions energy: -92.287 where: short stacking energy: -63.679 Base-Backbone interact. energy: -0.268 local terms energy: -103.671691 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -177.631042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.631042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.631042 (E_RNA) where: Base-Base interactions energy: -86.664 where: short stacking energy: -47.145 Base-Backbone interact. energy: 0.688 local terms energy: -91.655414 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -18.319 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -133.342774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.342774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.342774 (E_RNA) where: Base-Base interactions energy: -49.138 where: short stacking energy: -23.309 Base-Backbone interact. energy: 1.001 local terms energy: -85.205558 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: 2.383 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: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -134.617295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.617295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.617295 (E_RNA) where: Base-Base interactions energy: -58.084 where: short stacking energy: -45.451 Base-Backbone interact. energy: -0.745 local terms energy: -75.787872 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: 4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -484.335620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.335620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.335620 (E_RNA) where: Base-Base interactions energy: -325.967 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.088 local terms energy: -158.280805 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -41.731 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: 287 Temperature: 0.950000 Total energy: -422.184313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.184313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.184313 (E_RNA) where: Base-Base interactions energy: -289.139 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.361 local terms energy: -132.684765 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -425.439641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.439641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.439641 (E_RNA) where: Base-Base interactions energy: -294.000 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.907 local terms energy: -130.532266 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -379.195590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.195590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.195590 (E_RNA) where: Base-Base interactions energy: -247.098 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.231 local terms energy: -131.866939 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -360.427485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.427485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.427485 (E_RNA) where: Base-Base interactions energy: -239.431 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.371 local terms energy: -120.625519 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -31.042 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: 287 Temperature: 1.150000 Total energy: -348.471879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.471879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.471879 (E_RNA) where: Base-Base interactions energy: -227.711 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.044 local terms energy: -120.717319 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -27.953 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: 287 Temperature: 1.200000 Total energy: -173.140949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.140949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.140949 (E_RNA) where: Base-Base interactions energy: -69.254 where: short stacking energy: -45.314 Base-Backbone interact. energy: -0.366 local terms energy: -103.520209 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -158.029186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.029186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.029186 (E_RNA) where: Base-Base interactions energy: -75.796 where: short stacking energy: -48.095 Base-Backbone interact. energy: -0.415 local terms energy: -81.818487 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -128.447775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.447775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.447775 (E_RNA) where: Base-Base interactions energy: -40.473 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.554 local terms energy: -87.421676 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -143.105600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.105600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.105600 (E_RNA) where: Base-Base interactions energy: -53.841 where: short stacking energy: -31.942 Base-Backbone interact. energy: -1.105 local terms energy: -88.159586 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -481.196210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.196210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.196210 (E_RNA) where: Base-Base interactions energy: -329.387 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.763 local terms energy: -151.046067 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -42.211 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -410.584098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.584098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.584098 (E_RNA) where: Base-Base interactions energy: -281.386 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.585 local terms energy: -128.613259 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -409.475496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.475496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.475496 (E_RNA) where: Base-Base interactions energy: -280.814 where: short stacking energy: -126.659 Base-Backbone interact. energy: -1.001 local terms energy: -127.660733 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -395.240544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.240544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.240544 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -108.108 Base-Backbone interact. energy: -0.174 local terms energy: -138.920153 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -37.372 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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -367.723544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.723544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.723544 (E_RNA) where: Base-Base interactions energy: -233.214 where: short stacking energy: -103.680 Base-Backbone interact. energy: 1.285 local terms energy: -135.794612 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -33.831 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -345.576675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.576675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.576675 (E_RNA) where: Base-Base interactions energy: -227.971 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.832 local terms energy: -116.773696 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -150.732393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.732393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.732393 (E_RNA) where: Base-Base interactions energy: -56.883 where: short stacking energy: -53.409 Base-Backbone interact. energy: -1.036 local terms energy: -92.813094 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -11.199 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: 288 Temperature: 1.250000 Total energy: -144.925269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.925269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.925269 (E_RNA) where: Base-Base interactions energy: -51.672 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.406 local terms energy: -92.848111 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -138.844892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.844892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.844892 (E_RNA) where: Base-Base interactions energy: -65.150 where: short stacking energy: -52.719 Base-Backbone interact. energy: -0.327 local terms energy: -73.367858 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -125.044460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.044460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.044460 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -42.872 Base-Backbone interact. energy: -0.518 local terms energy: -83.755230 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -494.444121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.444121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444121 (E_RNA) where: Base-Base interactions energy: -338.890 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.006 local terms energy: -155.548507 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -43.070 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -425.666138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.666138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.666138 (E_RNA) where: Base-Base interactions energy: -287.217 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.825 local terms energy: -137.624226 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -37.214 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -431.823649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.823649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.823649 (E_RNA) where: Base-Base interactions energy: -282.795 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.008 local terms energy: -149.020790 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -349.052615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.052615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.052615 (E_RNA) where: Base-Base interactions energy: -220.873 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.458 local terms energy: -127.721620 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -393.856960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856960 (E_RNA) where: Base-Base interactions energy: -256.467 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.002 local terms energy: -137.388315 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -357.691663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.691663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.691663 (E_RNA) where: Base-Base interactions energy: -244.840 where: short stacking energy: -101.613 Base-Backbone interact. energy: -0.618 local terms energy: -112.233998 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -179.917777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.917777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.917777 (E_RNA) where: Base-Base interactions energy: -80.425 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.578 local terms energy: -98.914976 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -191.290531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.290531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.290531 (E_RNA) where: Base-Base interactions energy: -94.238 where: short stacking energy: -63.700 Base-Backbone interact. energy: -0.277 local terms energy: -96.775417 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -6.826 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -143.245885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.245885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.245885 (E_RNA) where: Base-Base interactions energy: -61.624 where: short stacking energy: -39.347 Base-Backbone interact. energy: 2.117 local terms energy: -83.738497 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -134.704133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.704133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.704133 (E_RNA) where: Base-Base interactions energy: -52.691 where: short stacking energy: -26.316 Base-Backbone interact. energy: -0.511 local terms energy: -81.501705 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: 5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -484.685696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.685696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.685696 (E_RNA) where: Base-Base interactions energy: -329.403 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.195 local terms energy: -155.088183 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -423.106676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.106676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.106676 (E_RNA) where: Base-Base interactions energy: -287.019 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.299 local terms energy: -135.788400 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -420.559086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.559086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.559086 (E_RNA) where: Base-Base interactions energy: -273.595 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.037 local terms energy: -146.926730 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -398.465078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.465078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.465078 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -115.627 Base-Backbone interact. energy: 1.494 local terms energy: -143.991573 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -371.345337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.345337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.345337 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.233 local terms energy: -128.470586 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -30.266 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: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -371.886715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.886715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.886715 (E_RNA) where: Base-Base interactions energy: -244.255 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.005 local terms energy: -127.626345 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -38.043 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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -183.623393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.623393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.623393 (E_RNA) where: Base-Base interactions energy: -88.935 where: short stacking energy: -58.317 Base-Backbone interact. energy: -0.679 local terms energy: -94.009830 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -4.407 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: 290 Temperature: 1.250000 Total energy: -180.594964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.594964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.594964 (E_RNA) where: Base-Base interactions energy: -77.483 where: short stacking energy: -35.654 Base-Backbone interact. energy: -0.167 local terms energy: -102.944822 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -137.031962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.031962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.031962 (E_RNA) where: Base-Base interactions energy: -48.281 where: short stacking energy: -42.566 Base-Backbone interact. energy: -1.561 local terms energy: -87.190049 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -2.040 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -119.896586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.896586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.896586 (E_RNA) where: Base-Base interactions energy: -31.820 where: short stacking energy: -25.904 Base-Backbone interact. energy: 1.104 local terms energy: -89.180577 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: 7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -477.280079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.280079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.280079 (E_RNA) where: Base-Base interactions energy: -322.357 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.057 local terms energy: -154.866399 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -433.787501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.787501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.787501 (E_RNA) where: Base-Base interactions energy: -286.164 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.120 local terms energy: -147.503431 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -39.018 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: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -418.641629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.641629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.641629 (E_RNA) where: Base-Base interactions energy: -276.763 where: short stacking energy: -115.311 Base-Backbone interact. energy: 0.125 local terms energy: -142.004246 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -372.021150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.021150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.021150 (E_RNA) where: Base-Base interactions energy: -235.412 where: short stacking energy: -92.446 Base-Backbone interact. energy: -1.693 local terms energy: -134.915776 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -356.812836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.812836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.812836 (E_RNA) where: Base-Base interactions energy: -238.367 where: short stacking energy: -94.226 Base-Backbone interact. energy: -0.106 local terms energy: -118.339238 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -27.086 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -378.057682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.057682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.057682 (E_RNA) where: Base-Base interactions energy: -248.417 where: short stacking energy: -104.730 Base-Backbone interact. energy: -1.075 local terms energy: -128.566112 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -145.123305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.123305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.123305 (E_RNA) where: Base-Base interactions energy: -54.229 where: short stacking energy: -30.309 Base-Backbone interact. energy: -1.973 local terms energy: -88.920758 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -182.230408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.230408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.230408 (E_RNA) where: Base-Base interactions energy: -88.560 where: short stacking energy: -48.944 Base-Backbone interact. energy: -1.236 local terms energy: -92.435022 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -150.144261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.144261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.144261 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -43.138 Base-Backbone interact. energy: -0.500 local terms energy: -86.468328 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -143.255202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.255202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.255202 (E_RNA) where: Base-Base interactions energy: -57.159 where: short stacking energy: -48.576 Base-Backbone interact. energy: 0.200 local terms energy: -86.297083 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -470.949959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.949959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.949959 (E_RNA) where: Base-Base interactions energy: -326.893 where: short stacking energy: -141.166 Base-Backbone interact. energy: 1.728 local terms energy: -145.785378 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -440.163478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.163478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.163478 (E_RNA) where: Base-Base interactions energy: -292.386 where: short stacking energy: -135.856 Base-Backbone interact. energy: 0.304 local terms energy: -148.081699 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -401.639726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.639726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.639726 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.165 local terms energy: -143.236698 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -386.812701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.812701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.812701 (E_RNA) where: Base-Base interactions energy: -243.182 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.422 local terms energy: -143.207971 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -406.615663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.615663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.615663 (E_RNA) where: Base-Base interactions energy: -271.760 where: short stacking energy: -114.345 Base-Backbone interact. energy: -0.543 local terms energy: -134.312518 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -329.329483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.329483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.329483 (E_RNA) where: Base-Base interactions energy: -202.756 where: short stacking energy: -90.580 Base-Backbone interact. energy: 0.402 local terms energy: -126.975930 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -188.390537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.390537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.390537 (E_RNA) where: Base-Base interactions energy: -93.071 where: short stacking energy: -60.109 Base-Backbone interact. energy: 0.663 local terms energy: -95.982491 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -16.102 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: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -161.838360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.838360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.838360 (E_RNA) where: Base-Base interactions energy: -72.191 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.205 local terms energy: -89.442657 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -128.629577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.629577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.629577 (E_RNA) where: Base-Base interactions energy: -48.466 where: short stacking energy: -31.723 Base-Backbone interact. energy: -1.769 local terms energy: -78.395465 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: 3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -134.149772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.149772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.149772 (E_RNA) where: Base-Base interactions energy: -50.902 where: short stacking energy: -42.954 Base-Backbone interact. energy: -0.332 local terms energy: -82.916094 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -470.218308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.218308 (E_RNA) where: Base-Base interactions energy: -317.012 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.054 local terms energy: -153.152117 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -43.989 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: 293 Temperature: 0.950000 Total energy: -432.730892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.730892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.730892 (E_RNA) where: Base-Base interactions energy: -285.633 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.084 local terms energy: -147.014078 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -383.929933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.929933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.929933 (E_RNA) where: Base-Base interactions energy: -265.177 where: short stacking energy: -104.398 Base-Backbone interact. energy: -0.868 local terms energy: -117.885442 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -405.985207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.985207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.985207 (E_RNA) where: Base-Base interactions energy: -266.610 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.085 local terms energy: -139.290326 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -36.706 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -370.727476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.727476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.727476 (E_RNA) where: Base-Base interactions energy: -236.645 where: short stacking energy: -106.025 Base-Backbone interact. energy: -1.085 local terms energy: -132.997307 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -350.510890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.510890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.510890 (E_RNA) where: Base-Base interactions energy: -220.701 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.494 local terms energy: -129.315162 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -171.522639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.522639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.522639 (E_RNA) where: Base-Base interactions energy: -83.840 where: short stacking energy: -47.248 Base-Backbone interact. energy: 1.689 local terms energy: -89.371879 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -18.322 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -133.723801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.723801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.723801 (E_RNA) where: Base-Base interactions energy: -59.414 where: short stacking energy: -30.010 Base-Backbone interact. energy: 1.313 local terms energy: -75.622223 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: 5.723 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -142.634160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.634160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.634160 (E_RNA) where: Base-Base interactions energy: -57.259 where: short stacking energy: -30.253 Base-Backbone interact. energy: 0.986 local terms energy: -86.361448 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -12.494 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: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -122.619299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.619299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.619299 (E_RNA) where: Base-Base interactions energy: -48.204 where: short stacking energy: -48.131 Base-Backbone interact. energy: 1.039 local terms energy: -75.453676 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -473.952253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.952253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.952253 (E_RNA) where: Base-Base interactions energy: -313.906 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.058 local terms energy: -159.989136 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -45.996 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: 294 Temperature: 0.950000 Total energy: -445.502795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.502795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.502795 (E_RNA) where: Base-Base interactions energy: -298.017 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.247 local terms energy: -147.238116 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -41.768 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: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -394.424364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.424364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.424364 (E_RNA) where: Base-Base interactions energy: -264.398 where: short stacking energy: -108.466 Base-Backbone interact. energy: -1.065 local terms energy: -128.961411 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -31.267 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: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -387.875723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875723 (E_RNA) where: Base-Base interactions energy: -250.894 where: short stacking energy: -115.743 Base-Backbone interact. energy: -0.159 local terms energy: -136.822870 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -37.450 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -365.033391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.033391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.033391 (E_RNA) where: Base-Base interactions energy: -236.544 where: short stacking energy: -111.502 Base-Backbone interact. energy: 0.378 local terms energy: -128.867291 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -361.359379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.359379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.359379 (E_RNA) where: Base-Base interactions energy: -231.182 where: short stacking energy: -103.598 Base-Backbone interact. energy: -0.781 local terms energy: -129.396514 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -157.282705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.282705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.282705 (E_RNA) where: Base-Base interactions energy: -66.674 where: short stacking energy: -50.036 Base-Backbone interact. energy: -0.502 local terms energy: -90.107037 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -3.197 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -140.412035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.412035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.412035 (E_RNA) where: Base-Base interactions energy: -41.575 where: short stacking energy: -34.985 Base-Backbone interact. energy: 1.151 local terms energy: -99.988100 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -151.616298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.616298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.616298 (E_RNA) where: Base-Base interactions energy: -57.195 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.472 local terms energy: -93.949220 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -126.057448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.057448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.057448 (E_RNA) where: Base-Base interactions energy: -47.081 where: short stacking energy: -33.206 Base-Backbone interact. energy: 1.046 local terms energy: -80.022565 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -473.719235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.719235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.719235 (E_RNA) where: Base-Base interactions energy: -312.504 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.005 local terms energy: -161.210317 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.742 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: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -428.475046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.475046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.475046 (E_RNA) where: Base-Base interactions energy: -286.333 where: short stacking energy: -127.650 Base-Backbone interact. energy: 0.193 local terms energy: -142.335026 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -389.483511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.483511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.483511 (E_RNA) where: Base-Base interactions energy: -253.026 where: short stacking energy: -112.273 Base-Backbone interact. energy: -1.415 local terms energy: -135.042339 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -372.149440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.149440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.149440 (E_RNA) where: Base-Base interactions energy: -242.551 where: short stacking energy: -108.165 Base-Backbone interact. energy: -0.221 local terms energy: -129.377478 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -31.264 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -361.280705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.280705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.280705 (E_RNA) where: Base-Base interactions energy: -234.877 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.835 local terms energy: -125.569063 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -360.028129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.028129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.028129 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.147 local terms energy: -117.405137 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -149.853201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.853201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.853201 (E_RNA) where: Base-Base interactions energy: -63.479 where: short stacking energy: -43.992 Base-Backbone interact. energy: -0.830 local terms energy: -85.544143 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: 2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -133.172975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.172975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.172975 (E_RNA) where: Base-Base interactions energy: -33.722 where: short stacking energy: -31.364 Base-Backbone interact. energy: -1.593 local terms energy: -97.857680 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -154.019724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.019724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.019724 (E_RNA) where: Base-Base interactions energy: -62.703 where: short stacking energy: -48.100 Base-Backbone interact. energy: -0.768 local terms energy: -90.548322 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -125.195661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.195661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.195661 (E_RNA) where: Base-Base interactions energy: -38.029 where: short stacking energy: -27.135 Base-Backbone interact. energy: -0.336 local terms energy: -86.830596 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -16.886 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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -450.611419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.611419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.611419 (E_RNA) where: Base-Base interactions energy: -294.087 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.004 local terms energy: -156.520174 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -464.997210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.997210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.997210 (E_RNA) where: Base-Base interactions energy: -313.028 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.216 local terms energy: -151.752864 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -395.529604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.529604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.529604 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -114.044 Base-Backbone interact. energy: 0.704 local terms energy: -142.986705 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -379.171973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.171973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.171973 (E_RNA) where: Base-Base interactions energy: -246.423 where: short stacking energy: -110.530 Base-Backbone interact. energy: -0.228 local terms energy: -132.520978 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -361.719893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.719893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.719893 (E_RNA) where: Base-Base interactions energy: -238.728 where: short stacking energy: -109.530 Base-Backbone interact. energy: 0.084 local terms energy: -123.076401 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -349.610849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.610849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.610849 (E_RNA) where: Base-Base interactions energy: -238.594 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.866 local terms energy: -110.150934 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -164.402065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.402065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.402065 (E_RNA) where: Base-Base interactions energy: -71.891 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.634 local terms energy: -91.876624 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -1.011 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -136.422328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.422328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.422328 (E_RNA) where: Base-Base interactions energy: -66.702 where: short stacking energy: -37.245 Base-Backbone interact. energy: 0.086 local terms energy: -69.806486 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -15.849 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: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -146.982385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.982385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.982385 (E_RNA) where: Base-Base interactions energy: -42.625 where: short stacking energy: -41.431 Base-Backbone interact. energy: -0.164 local terms energy: -104.193232 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.490 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -119.082483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.082483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.082483 (E_RNA) where: Base-Base interactions energy: -38.237 where: short stacking energy: -37.940 Base-Backbone interact. energy: -0.782 local terms energy: -80.063638 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: 2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -449.607244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.607244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.607244 (E_RNA) where: Base-Base interactions energy: -301.034 where: short stacking energy: -137.192 Base-Backbone interact. energy: 0.967 local terms energy: -149.540799 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -464.372479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.372479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.372479 (E_RNA) where: Base-Base interactions energy: -314.937 where: short stacking energy: -139.698 Base-Backbone interact. energy: 0.040 local terms energy: -149.474929 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -416.785850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.785850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.785850 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -118.933 Base-Backbone interact. energy: -1.421 local terms energy: -144.180300 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -39.057 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -407.289108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.289108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.289108 (E_RNA) where: Base-Base interactions energy: -282.884 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.143 local terms energy: -124.262272 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -34.285 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: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -359.051950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.051950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.051950 (E_RNA) where: Base-Base interactions energy: -233.099 where: short stacking energy: -108.037 Base-Backbone interact. energy: 0.380 local terms energy: -126.332953 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -372.310118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.310118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.310118 (E_RNA) where: Base-Base interactions energy: -239.656 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.893 local terms energy: -131.760454 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -164.704416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.704416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.704416 (E_RNA) where: Base-Base interactions energy: -79.954 where: short stacking energy: -48.431 Base-Backbone interact. energy: -0.224 local terms energy: -84.526348 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -12.885 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -155.584421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.584421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.584421 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -32.560 Base-Backbone interact. energy: -0.216 local terms energy: -85.981017 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: 3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -138.996728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.996728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.996728 (E_RNA) where: Base-Base interactions energy: -38.002 where: short stacking energy: -31.981 Base-Backbone interact. energy: -1.208 local terms energy: -99.786928 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: 2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -123.863467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.863467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.863467 (E_RNA) where: Base-Base interactions energy: -47.791 where: short stacking energy: -47.791 Base-Backbone interact. energy: -0.192 local terms energy: -75.880519 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -13.187 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -485.939572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.939572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.939572 (E_RNA) where: Base-Base interactions energy: -327.106 where: short stacking energy: -145.725 Base-Backbone interact. energy: -1.259 local terms energy: -157.574087 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.983 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -434.659035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.659035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.659035 (E_RNA) where: Base-Base interactions energy: -283.472 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.148 local terms energy: -151.038514 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -44.051 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -418.759928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.759928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.759928 (E_RNA) where: Base-Base interactions energy: -274.887 where: short stacking energy: -118.814 Base-Backbone interact. energy: -2.058 local terms energy: -141.815230 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -405.966356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.966356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.966356 (E_RNA) where: Base-Base interactions energy: -271.339 where: short stacking energy: -111.868 Base-Backbone interact. energy: 0.035 local terms energy: -134.662926 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -374.611598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.611598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.611598 (E_RNA) where: Base-Base interactions energy: -243.945 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.265 local terms energy: -130.402155 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -337.595278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.595278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.595278 (E_RNA) where: Base-Base interactions energy: -214.604 where: short stacking energy: -98.587 Base-Backbone interact. energy: -0.005 local terms energy: -122.986493 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -31.478 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -148.011541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.011541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.011541 (E_RNA) where: Base-Base interactions energy: -72.824 where: short stacking energy: -54.043 Base-Backbone interact. energy: -1.987 local terms energy: -73.200665 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -14.130 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -147.696279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.696279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.696279 (E_RNA) where: Base-Base interactions energy: -65.028 where: short stacking energy: -53.029 Base-Backbone interact. energy: -1.986 local terms energy: -80.682088 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: 6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -133.723860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.723860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.723860 (E_RNA) where: Base-Base interactions energy: -69.647 where: short stacking energy: -35.050 Base-Backbone interact. energy: -0.915 local terms energy: -63.161994 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: 12.530 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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -125.968186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.968186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.968186 (E_RNA) where: Base-Base interactions energy: -50.402 where: short stacking energy: -39.146 Base-Backbone interact. energy: 1.505 local terms energy: -77.071352 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: 2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -477.391105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.391105 (E_RNA) where: Base-Base interactions energy: -318.949 where: short stacking energy: -137.642 Base-Backbone interact. energy: -0.003 local terms energy: -158.438787 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -427.855689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.855689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.855689 (E_RNA) where: Base-Base interactions energy: -291.321 where: short stacking energy: -124.858 Base-Backbone interact. energy: 3.948 local terms energy: -140.482573 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -416.227466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.227466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.227466 (E_RNA) where: Base-Base interactions energy: -267.376 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.193 local terms energy: -148.658774 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -399.980828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.980828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.980828 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.707 local terms energy: -148.172130 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -374.520935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.520935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.520935 (E_RNA) where: Base-Base interactions energy: -240.980 where: short stacking energy: -102.449 Base-Backbone interact. energy: -0.549 local terms energy: -132.991453 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -372.516812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.516812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.516812 (E_RNA) where: Base-Base interactions energy: -241.034 where: short stacking energy: -111.155 Base-Backbone interact. energy: -1.166 local terms energy: -130.316625 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -32.298 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: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -176.943980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.943980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.943980 (E_RNA) where: Base-Base interactions energy: -67.127 where: short stacking energy: -61.283 Base-Backbone interact. energy: -0.238 local terms energy: -109.578367 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -13.957 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -161.898002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.898002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.898002 (E_RNA) where: Base-Base interactions energy: -66.234 where: short stacking energy: -55.436 Base-Backbone interact. energy: -0.245 local terms energy: -95.419314 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -138.361829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.361829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.361829 (E_RNA) where: Base-Base interactions energy: -46.333 where: short stacking energy: -43.115 Base-Backbone interact. energy: -0.418 local terms energy: -91.611044 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -121.236520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.236520 (E_RNA) where: Base-Base interactions energy: -32.585 where: short stacking energy: -27.084 Base-Backbone interact. energy: -0.128 local terms energy: -88.523737 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: 8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -486.247395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.247395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.247395 (E_RNA) where: Base-Base interactions energy: -330.607 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.773 local terms energy: -154.867770 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -418.190326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.190326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.190326 (E_RNA) where: Base-Base interactions energy: -278.561 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.317 local terms energy: -139.312815 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -41.814 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: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -410.828970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.828970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.828970 (E_RNA) where: Base-Base interactions energy: -264.624 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.244 local terms energy: -145.960557 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -37.696 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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -420.546460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.546460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.546460 (E_RNA) where: Base-Base interactions energy: -271.089 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.594 local terms energy: -148.863697 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -369.936562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.936562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.936562 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -100.070 Base-Backbone interact. energy: -0.548 local terms energy: -118.318891 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -360.270131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.270131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.270131 (E_RNA) where: Base-Base interactions energy: -230.013 where: short stacking energy: -105.513 Base-Backbone interact. energy: 0.266 local terms energy: -130.522934 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -149.562762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.562762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.562762 (E_RNA) where: Base-Base interactions energy: -50.938 where: short stacking energy: -37.838 Base-Backbone interact. energy: 1.047 local terms energy: -99.671493 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -141.790435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.790435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.790435 (E_RNA) where: Base-Base interactions energy: -55.345 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.395 local terms energy: -86.050824 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -135.991935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.991935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.991935 (E_RNA) where: Base-Base interactions energy: -47.972 where: short stacking energy: -43.743 Base-Backbone interact. energy: -0.645 local terms energy: -87.374286 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -148.066121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.066121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.066121 (E_RNA) where: Base-Base interactions energy: -65.100 where: short stacking energy: -49.518 Base-Backbone interact. energy: -1.320 local terms energy: -81.645951 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -1.098 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -484.564602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.564602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.564602 (E_RNA) where: Base-Base interactions energy: -333.022 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.022 local terms energy: -151.520856 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -421.943830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.943830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.943830 (E_RNA) where: Base-Base interactions energy: -280.593 where: short stacking energy: -118.929 Base-Backbone interact. energy: 0.231 local terms energy: -141.581284 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -413.712060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.712060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.712060 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -123.518 Base-Backbone interact. energy: -0.348 local terms energy: -139.750532 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -31.415 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: 301 Temperature: 1.050000 Total energy: -403.395766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.395766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.395766 (E_RNA) where: Base-Base interactions energy: -266.452 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.710 local terms energy: -136.234552 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -407.401842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.401842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.401842 (E_RNA) where: Base-Base interactions energy: -270.643 where: short stacking energy: -118.698 Base-Backbone interact. energy: -0.653 local terms energy: -136.106400 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -360.412031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.412031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.412031 (E_RNA) where: Base-Base interactions energy: -230.583 where: short stacking energy: -98.806 Base-Backbone interact. energy: -0.102 local terms energy: -129.727915 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -29.947 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -164.083536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.083536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.083536 (E_RNA) where: Base-Base interactions energy: -61.883 where: short stacking energy: -44.310 Base-Backbone interact. energy: 0.024 local terms energy: -102.223909 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -11.706 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -152.201391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.201391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.201391 (E_RNA) where: Base-Base interactions energy: -67.215 where: short stacking energy: -43.865 Base-Backbone interact. energy: 0.575 local terms energy: -85.561519 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -128.007473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.007473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.007473 (E_RNA) where: Base-Base interactions energy: -39.532 where: short stacking energy: -31.031 Base-Backbone interact. energy: 1.267 local terms energy: -89.742231 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -138.646957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.646957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.646957 (E_RNA) where: Base-Base interactions energy: -43.231 where: short stacking energy: -42.796 Base-Backbone interact. energy: -0.379 local terms energy: -95.036837 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -473.944067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.944067 (E_RNA) where: Base-Base interactions energy: -323.505 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.617 local terms energy: -149.821831 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -427.607087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.607087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.607087 (E_RNA) where: Base-Base interactions energy: -285.140 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.812 local terms energy: -141.654954 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -421.626829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.626829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.626829 (E_RNA) where: Base-Base interactions energy: -278.726 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.105 local terms energy: -142.796535 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -41.297 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -409.900534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.900534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.900534 (E_RNA) where: Base-Base interactions energy: -264.794 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.273 local terms energy: -144.833598 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -41.279 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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -381.841477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.841477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.841477 (E_RNA) where: Base-Base interactions energy: -248.251 where: short stacking energy: -110.692 Base-Backbone interact. energy: -0.290 local terms energy: -133.300818 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -351.999916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.999916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.999916 (E_RNA) where: Base-Base interactions energy: -234.675 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.612 local terms energy: -116.712317 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -215.446906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.446906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.446906 (E_RNA) where: Base-Base interactions energy: -112.731 where: short stacking energy: -61.285 Base-Backbone interact. energy: -0.599 local terms energy: -102.116277 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -139.737214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.737214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.737214 (E_RNA) where: Base-Base interactions energy: -50.576 where: short stacking energy: -50.576 Base-Backbone interact. energy: 0.574 local terms energy: -89.734824 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -142.027800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.027800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.027800 (E_RNA) where: Base-Base interactions energy: -55.099 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.568 local terms energy: -86.360830 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: 3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -123.088122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.088122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.088122 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -39.035 Base-Backbone interact. energy: -0.397 local terms energy: -83.921062 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -0.223 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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -483.621278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.621278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.621278 (E_RNA) where: Base-Base interactions energy: -328.115 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.022 local terms energy: -155.484294 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -46.328 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -438.440411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.440411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.440411 (E_RNA) where: Base-Base interactions energy: -291.308 where: short stacking energy: -133.711 Base-Backbone interact. energy: 0.067 local terms energy: -147.199954 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -39.115 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -391.145704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.145704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.145704 (E_RNA) where: Base-Base interactions energy: -255.300 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.012 local terms energy: -135.832801 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -405.182039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.182039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.182039 (E_RNA) where: Base-Base interactions energy: -265.600 where: short stacking energy: -115.126 Base-Backbone interact. energy: -0.126 local terms energy: -139.455410 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -380.290662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.290662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.290662 (E_RNA) where: Base-Base interactions energy: -252.709 where: short stacking energy: -105.964 Base-Backbone interact. energy: 0.846 local terms energy: -128.427543 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -378.312566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.312566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.312566 (E_RNA) where: Base-Base interactions energy: -244.757 where: short stacking energy: -110.299 Base-Backbone interact. energy: -1.632 local terms energy: -131.923608 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -198.055764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.055764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.055764 (E_RNA) where: Base-Base interactions energy: -98.763 where: short stacking energy: -47.212 Base-Backbone interact. energy: 0.066 local terms energy: -99.358890 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -144.811744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.811744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.811744 (E_RNA) where: Base-Base interactions energy: -65.258 where: short stacking energy: -48.819 Base-Backbone interact. energy: 0.799 local terms energy: -80.352635 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -123.516433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.516433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.516433 (E_RNA) where: Base-Base interactions energy: -45.949 where: short stacking energy: -37.831 Base-Backbone interact. energy: -0.443 local terms energy: -77.124695 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -137.783321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.783321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.783321 (E_RNA) where: Base-Base interactions energy: -45.045 where: short stacking energy: -44.419 Base-Backbone interact. energy: 1.728 local terms energy: -94.466457 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -490.614445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.614445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.614445 (E_RNA) where: Base-Base interactions energy: -331.216 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.864 local terms energy: -158.534403 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -440.834831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.834831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.834831 (E_RNA) where: Base-Base interactions energy: -294.215 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.230 local terms energy: -146.389697 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -43.685 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -395.275003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.275003 (E_RNA) where: Base-Base interactions energy: -258.293 where: short stacking energy: -108.574 Base-Backbone interact. energy: -0.146 local terms energy: -136.836179 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -34.449 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -418.994089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.994089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.994089 (E_RNA) where: Base-Base interactions energy: -275.693 where: short stacking energy: -125.892 Base-Backbone interact. energy: -0.023 local terms energy: -143.277977 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -38.794 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -375.373513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.373513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.373513 (E_RNA) where: Base-Base interactions energy: -247.330 where: short stacking energy: -98.186 Base-Backbone interact. energy: -0.541 local terms energy: -127.502661 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -357.370815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.370815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.370815 (E_RNA) where: Base-Base interactions energy: -238.341 where: short stacking energy: -101.918 Base-Backbone interact. energy: 0.093 local terms energy: -119.123198 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -32.280 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -199.679451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.679451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.679451 (E_RNA) where: Base-Base interactions energy: -98.801 where: short stacking energy: -54.277 Base-Backbone interact. energy: -0.226 local terms energy: -100.652645 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -15.177 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: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -157.370387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.370387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.370387 (E_RNA) where: Base-Base interactions energy: -68.648 where: short stacking energy: -42.195 Base-Backbone interact. energy: 0.950 local terms energy: -89.672208 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -14.750 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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -154.953728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.953728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.953728 (E_RNA) where: Base-Base interactions energy: -64.904 where: short stacking energy: -60.397 Base-Backbone interact. energy: -1.140 local terms energy: -88.909149 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -146.688422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.688422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.688422 (E_RNA) where: Base-Base interactions energy: -58.337 where: short stacking energy: -42.909 Base-Backbone interact. energy: -0.565 local terms energy: -87.785900 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -479.324916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.324916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.324916 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.100 local terms energy: -152.478964 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -441.327751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.327751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.327751 (E_RNA) where: Base-Base interactions energy: -302.606 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.307 local terms energy: -138.414670 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -41.159 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -399.194999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.194999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.194999 (E_RNA) where: Base-Base interactions energy: -267.207 where: short stacking energy: -122.709 Base-Backbone interact. energy: -0.224 local terms energy: -131.763923 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -33.476 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: 305 Temperature: 1.050000 Total energy: -385.705012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.705012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.705012 (E_RNA) where: Base-Base interactions energy: -244.605 where: short stacking energy: -108.004 Base-Backbone interact. energy: -0.314 local terms energy: -140.786171 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -386.853323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.853323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.853323 (E_RNA) where: Base-Base interactions energy: -246.009 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.192 local terms energy: -140.652574 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -35.979 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: 305 Temperature: 1.150000 Total energy: -359.731836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.731836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.731836 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -108.087 Base-Backbone interact. energy: 1.020 local terms energy: -129.477811 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -30.149 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: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -145.536721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.536721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.536721 (E_RNA) where: Base-Base interactions energy: -56.679 where: short stacking energy: -44.109 Base-Backbone interact. energy: -0.422 local terms energy: -88.436123 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: 3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -142.982026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.982026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.982026 (E_RNA) where: Base-Base interactions energy: -48.093 where: short stacking energy: -46.211 Base-Backbone interact. energy: -0.332 local terms energy: -94.557313 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.254 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -148.766428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.766428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.766428 (E_RNA) where: Base-Base interactions energy: -68.563 where: short stacking energy: -46.175 Base-Backbone interact. energy: -1.526 local terms energy: -78.677428 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -137.600172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.600172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.600172 (E_RNA) where: Base-Base interactions energy: -43.632 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.165 local terms energy: -93.804053 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -10.745 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -480.917114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.917114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.917114 (E_RNA) where: Base-Base interactions energy: -327.662 where: short stacking energy: -151.387 Base-Backbone interact. energy: 0.624 local terms energy: -153.878963 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -452.989347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.989347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.989347 (E_RNA) where: Base-Base interactions energy: -296.200 where: short stacking energy: -139.389 Base-Backbone interact. energy: 0.956 local terms energy: -157.745777 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -41.814 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: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -399.173457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.173457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.173457 (E_RNA) where: Base-Base interactions energy: -267.934 where: short stacking energy: -111.743 Base-Backbone interact. energy: -0.785 local terms energy: -130.455204 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -31.023 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -397.149021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.149021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.149021 (E_RNA) where: Base-Base interactions energy: -268.741 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.275 local terms energy: -128.132867 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -38.554 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: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -389.534659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.534659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.534659 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -118.366 Base-Backbone interact. energy: -0.126 local terms energy: -125.346223 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -340.222332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.222332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.222332 (E_RNA) where: Base-Base interactions energy: -215.670 where: short stacking energy: -100.441 Base-Backbone interact. energy: -0.589 local terms energy: -123.962963 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -22.168 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -155.969480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.969480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.969480 (E_RNA) where: Base-Base interactions energy: -56.782 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.537 local terms energy: -98.650050 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: 0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -161.026058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.026058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.026058 (E_RNA) where: Base-Base interactions energy: -59.937 where: short stacking energy: -58.945 Base-Backbone interact. energy: -0.812 local terms energy: -100.277040 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -138.116951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.116951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.116951 (E_RNA) where: Base-Base interactions energy: -59.514 where: short stacking energy: -54.237 Base-Backbone interact. energy: 3.236 local terms energy: -81.838121 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -129.718213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.718213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.718213 (E_RNA) where: Base-Base interactions energy: -39.958 where: short stacking energy: -32.311 Base-Backbone interact. energy: -0.395 local terms energy: -89.364705 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -14.728 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -476.887291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.887291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.887291 (E_RNA) where: Base-Base interactions energy: -332.921 where: short stacking energy: -140.221 Base-Backbone interact. energy: -0.034 local terms energy: -143.932346 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -43.420 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -436.347161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.347161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.347161 (E_RNA) where: Base-Base interactions energy: -288.313 where: short stacking energy: -135.545 Base-Backbone interact. energy: -1.182 local terms energy: -146.852529 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -44.384 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: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -390.385998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.385998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.385998 (E_RNA) where: Base-Base interactions energy: -257.665 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.082 local terms energy: -132.638900 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -35.026 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: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -400.318727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.318727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.318727 (E_RNA) where: Base-Base interactions energy: -271.451 where: short stacking energy: -120.867 Base-Backbone interact. energy: -0.623 local terms energy: -128.244389 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -343.377121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.377121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.377121 (E_RNA) where: Base-Base interactions energy: -219.103 where: short stacking energy: -100.352 Base-Backbone interact. energy: -0.179 local terms energy: -124.095012 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -330.662658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.662658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.662658 (E_RNA) where: Base-Base interactions energy: -206.110 where: short stacking energy: -82.052 Base-Backbone interact. energy: -0.436 local terms energy: -124.117247 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -165.047342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.047342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.047342 (E_RNA) where: Base-Base interactions energy: -76.091 where: short stacking energy: -41.437 Base-Backbone interact. energy: 1.827 local terms energy: -90.783308 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: 2.934 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: 307 Temperature: 1.250000 Total energy: -155.429790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.429790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.429790 (E_RNA) where: Base-Base interactions energy: -57.756 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.192 local terms energy: -97.482495 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -3.718 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -132.680046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.680046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.680046 (E_RNA) where: Base-Base interactions energy: -43.367 where: short stacking energy: -37.857 Base-Backbone interact. energy: -1.092 local terms energy: -88.221422 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -140.554173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.554173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.554173 (E_RNA) where: Base-Base interactions energy: -45.375 where: short stacking energy: -41.686 Base-Backbone interact. energy: 0.238 local terms energy: -95.416830 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -470.664140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.664140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.664140 (E_RNA) where: Base-Base interactions energy: -325.541 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.663 local terms energy: -144.459590 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -431.940162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.940162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.940162 (E_RNA) where: Base-Base interactions energy: -282.153 where: short stacking energy: -124.629 Base-Backbone interact. energy: -0.028 local terms energy: -149.759700 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -36.044 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -410.774902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.774902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.774902 (E_RNA) where: Base-Base interactions energy: -281.106 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.305 local terms energy: -129.364080 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -37.199 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -377.175426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.175426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.175426 (E_RNA) where: Base-Base interactions energy: -246.855 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.058 local terms energy: -130.262859 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -29.494 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -354.360717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.360717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.360717 (E_RNA) where: Base-Base interactions energy: -231.768 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.730 local terms energy: -121.861767 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -26.881 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -335.014632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.014632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.014632 (E_RNA) where: Base-Base interactions energy: -215.718 where: short stacking energy: -84.993 Base-Backbone interact. energy: 0.900 local terms energy: -120.196152 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -152.426783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.426783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.426783 (E_RNA) where: Base-Base interactions energy: -61.001 where: short stacking energy: -38.672 Base-Backbone interact. energy: -0.341 local terms energy: -91.084155 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -167.735968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.735968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.735968 (E_RNA) where: Base-Base interactions energy: -71.826 where: short stacking energy: -42.983 Base-Backbone interact. energy: -0.198 local terms energy: -95.712633 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.826 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -138.550605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.550605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.550605 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -38.662 Base-Backbone interact. energy: -1.177 local terms energy: -90.474655 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: 1.851 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -126.891974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.891974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.891974 (E_RNA) where: Base-Base interactions energy: -51.083 where: short stacking energy: -33.832 Base-Backbone interact. energy: -0.800 local terms energy: -75.009290 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: 1.974 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: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -474.691666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.691666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.691666 (E_RNA) where: Base-Base interactions energy: -318.585 where: short stacking energy: -137.297 Base-Backbone interact. energy: -0.178 local terms energy: -155.929099 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -436.772707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.772707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.772707 (E_RNA) where: Base-Base interactions energy: -291.524 where: short stacking energy: -121.066 Base-Backbone interact. energy: 0.170 local terms energy: -145.418925 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -419.101971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.101971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.101971 (E_RNA) where: Base-Base interactions energy: -271.005 where: short stacking energy: -114.574 Base-Backbone interact. energy: -0.685 local terms energy: -147.411898 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -387.717519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.717519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.717519 (E_RNA) where: Base-Base interactions energy: -249.099 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.005 local terms energy: -138.612908 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -373.372470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.372470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.372470 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -106.446 Base-Backbone interact. energy: -1.006 local terms energy: -118.456393 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -344.428961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.428961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.428961 (E_RNA) where: Base-Base interactions energy: -211.984 where: short stacking energy: -84.704 Base-Backbone interact. energy: -0.079 local terms energy: -132.366156 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -169.147433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.147433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.147433 (E_RNA) where: Base-Base interactions energy: -77.922 where: short stacking energy: -52.107 Base-Backbone interact. energy: -0.263 local terms energy: -90.961917 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -145.938757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.938757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.938757 (E_RNA) where: Base-Base interactions energy: -60.360 where: short stacking energy: -35.309 Base-Backbone interact. energy: -0.377 local terms energy: -85.202223 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -11.911 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -132.305034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.305034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.305034 (E_RNA) where: Base-Base interactions energy: -51.774 where: short stacking energy: -39.772 Base-Backbone interact. energy: 5.833 local terms energy: -86.364240 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.405 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -131.170863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.170863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.170863 (E_RNA) where: Base-Base interactions energy: -44.693 where: short stacking energy: -34.724 Base-Backbone interact. energy: 0.895 local terms energy: -87.373372 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -4.412 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -473.735099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.735099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.735099 (E_RNA) where: Base-Base interactions energy: -326.272 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.461 local terms energy: -147.001955 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -444.967875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.967875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.967875 (E_RNA) where: Base-Base interactions energy: -298.248 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.940 local terms energy: -145.779997 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -415.962212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.962212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.962212 (E_RNA) where: Base-Base interactions energy: -272.053 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.279 local terms energy: -143.629524 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -373.801230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.801230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.801230 (E_RNA) where: Base-Base interactions energy: -238.273 where: short stacking energy: -106.080 Base-Backbone interact. energy: -1.841 local terms energy: -133.686773 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -32.105 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: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -365.228140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228140 (E_RNA) where: Base-Base interactions energy: -234.851 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.674 local terms energy: -129.702564 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -31.845 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -347.333037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.333037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.333037 (E_RNA) where: Base-Base interactions energy: -218.892 where: short stacking energy: -99.308 Base-Backbone interact. energy: -0.022 local terms energy: -128.419344 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -151.468064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.468064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.468064 (E_RNA) where: Base-Base interactions energy: -63.654 where: short stacking energy: -31.696 Base-Backbone interact. energy: -1.846 local terms energy: -85.967475 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -147.801786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.801786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.801786 (E_RNA) where: Base-Base interactions energy: -64.771 where: short stacking energy: -45.305 Base-Backbone interact. energy: -1.578 local terms energy: -81.452693 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -127.160499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.160499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.160499 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -31.704 Base-Backbone interact. energy: 0.162 local terms energy: -90.605851 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: 2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -124.477442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.477442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.477442 (E_RNA) where: Base-Base interactions energy: -51.477 where: short stacking energy: -39.235 Base-Backbone interact. energy: 0.144 local terms energy: -73.144179 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.045 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -468.013789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.013789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.013789 (E_RNA) where: Base-Base interactions energy: -322.795 where: short stacking energy: -132.761 Base-Backbone interact. energy: -0.794 local terms energy: -144.425688 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -435.860255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.860255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.860255 (E_RNA) where: Base-Base interactions energy: -290.598 where: short stacking energy: -123.874 Base-Backbone interact. energy: -0.793 local terms energy: -144.469537 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -419.109967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.109967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.109967 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.819 local terms energy: -143.781973 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -41.237 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -409.561266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.561266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.561266 (E_RNA) where: Base-Base interactions energy: -266.510 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.467 local terms energy: -142.584555 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -364.182942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.182942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.182942 (E_RNA) where: Base-Base interactions energy: -236.279 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.157 local terms energy: -127.747774 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -358.667741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.667741 (E_RNA) where: Base-Base interactions energy: -237.268 where: short stacking energy: -100.377 Base-Backbone interact. energy: -0.305 local terms energy: -121.094166 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -33.522 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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -161.286581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.286581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.286581 (E_RNA) where: Base-Base interactions energy: -69.374 where: short stacking energy: -48.065 Base-Backbone interact. energy: -1.209 local terms energy: -90.704153 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -12.139 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -158.010961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.010961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.010961 (E_RNA) where: Base-Base interactions energy: -67.112 where: short stacking energy: -18.256 Base-Backbone interact. energy: -0.947 local terms energy: -89.952436 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -134.802888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.802888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.802888 (E_RNA) where: Base-Base interactions energy: -44.578 where: short stacking energy: -43.480 Base-Backbone interact. energy: 2.771 local terms energy: -92.996332 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -4.631 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -124.987901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.987901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.987901 (E_RNA) where: Base-Base interactions energy: -29.504 where: short stacking energy: -25.830 Base-Backbone interact. energy: 0.247 local terms energy: -95.730861 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: 5.926 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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -469.204493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.204493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.204493 (E_RNA) where: Base-Base interactions energy: -321.498 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.288 local terms energy: -147.419184 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -445.709129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.709129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.709129 (E_RNA) where: Base-Base interactions energy: -296.624 where: short stacking energy: -136.528 Base-Backbone interact. energy: 1.088 local terms energy: -150.173424 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -43.397 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -422.212653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.212653 (E_RNA) where: Base-Base interactions energy: -270.776 where: short stacking energy: -118.939 Base-Backbone interact. energy: -0.893 local terms energy: -150.544437 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -37.614 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -420.556507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.556507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.556507 (E_RNA) where: Base-Base interactions energy: -276.324 where: short stacking energy: -119.755 Base-Backbone interact. energy: -0.353 local terms energy: -143.879341 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -372.353859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.353859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.353859 (E_RNA) where: Base-Base interactions energy: -254.145 where: short stacking energy: -102.086 Base-Backbone interact. energy: -0.201 local terms energy: -118.007883 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -361.069314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.069314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.069314 (E_RNA) where: Base-Base interactions energy: -240.459 where: short stacking energy: -102.153 Base-Backbone interact. energy: 0.863 local terms energy: -121.473354 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -34.328 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -178.134223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.134223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.134223 (E_RNA) where: Base-Base interactions energy: -86.416 where: short stacking energy: -71.000 Base-Backbone interact. energy: 2.648 local terms energy: -94.366629 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -149.085334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.085334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.085334 (E_RNA) where: Base-Base interactions energy: -50.965 where: short stacking energy: -31.211 Base-Backbone interact. energy: -0.957 local terms energy: -97.162677 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -135.193834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.193834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.193834 (E_RNA) where: Base-Base interactions energy: -52.772 where: short stacking energy: -33.055 Base-Backbone interact. energy: -0.405 local terms energy: -82.016650 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -1.709 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: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -144.365289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.365289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.365289 (E_RNA) where: Base-Base interactions energy: -52.052 where: short stacking energy: -37.120 Base-Backbone interact. energy: -0.952 local terms energy: -91.361211 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -483.113581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.113581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.113581 (E_RNA) where: Base-Base interactions energy: -329.863 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.050 local terms energy: -153.200419 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -43.345 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: 313 Temperature: 0.950000 Total energy: -441.882614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.882614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.882614 (E_RNA) where: Base-Base interactions energy: -288.180 where: short stacking energy: -129.797 Base-Backbone interact. energy: 1.487 local terms energy: -155.189617 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -427.879234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.879234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.879234 (E_RNA) where: Base-Base interactions energy: -276.820 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.025 local terms energy: -151.034945 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -384.711603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.711603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.711603 (E_RNA) where: Base-Base interactions energy: -255.382 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.057 local terms energy: -129.273291 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -390.525628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.525628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.525628 (E_RNA) where: Base-Base interactions energy: -268.813 where: short stacking energy: -119.951 Base-Backbone interact. energy: -0.197 local terms energy: -121.515114 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -33.483 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: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -337.532217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.532217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.532217 (E_RNA) where: Base-Base interactions energy: -208.093 where: short stacking energy: -86.662 Base-Backbone interact. energy: -0.124 local terms energy: -129.315930 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -148.626560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.626560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.626560 (E_RNA) where: Base-Base interactions energy: -64.088 where: short stacking energy: -47.434 Base-Backbone interact. energy: 1.125 local terms energy: -85.663558 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -159.516942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.516942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.516942 (E_RNA) where: Base-Base interactions energy: -77.064 where: short stacking energy: -53.398 Base-Backbone interact. energy: 0.769 local terms energy: -83.221977 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -9.470 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: 313 Temperature: 1.300000 Total energy: -127.679951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.679951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.679951 (E_RNA) where: Base-Base interactions energy: -43.261 where: short stacking energy: -37.168 Base-Backbone interact. energy: 1.794 local terms energy: -86.212958 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: 3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -139.141543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.141543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.141543 (E_RNA) where: Base-Base interactions energy: -47.493 where: short stacking energy: -40.304 Base-Backbone interact. energy: -0.457 local terms energy: -91.191186 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -478.872210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872210 (E_RNA) where: Base-Base interactions energy: -327.583 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.702 local terms energy: -150.587088 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -451.754921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.754921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.754921 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.617 local terms energy: -143.328412 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -44.394 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: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -433.956616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.956616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.956616 (E_RNA) where: Base-Base interactions energy: -293.568 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.013 local terms energy: -140.375781 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -382.029777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.029777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.029777 (E_RNA) where: Base-Base interactions energy: -256.351 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.906 local terms energy: -124.772485 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -379.507493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.507493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.507493 (E_RNA) where: Base-Base interactions energy: -252.685 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.146 local terms energy: -126.677217 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -30.253 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: 314 Temperature: 1.150000 Total energy: -350.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.405102 (E_RNA) where: Base-Base interactions energy: -233.105 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.506 local terms energy: -116.794373 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -166.960674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.960674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.960674 (E_RNA) where: Base-Base interactions energy: -78.674 where: short stacking energy: -48.465 Base-Backbone interact. energy: -1.360 local terms energy: -86.926229 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -0.646 tors. eta vs tors. theta energy: -6.987 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: 314 Temperature: 1.250000 Total energy: -156.903985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.903985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.903985 (E_RNA) where: Base-Base interactions energy: -63.708 where: short stacking energy: -60.486 Base-Backbone interact. energy: -0.009 local terms energy: -93.186598 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -9.778 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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -147.588964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.588964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.588964 (E_RNA) where: Base-Base interactions energy: -59.915 where: short stacking energy: -44.341 Base-Backbone interact. energy: 0.789 local terms energy: -88.462837 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: 3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -118.395722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.395722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.395722 (E_RNA) where: Base-Base interactions energy: -29.108 where: short stacking energy: -27.713 Base-Backbone interact. energy: -0.759 local terms energy: -88.528694 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: 7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -478.953484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.953484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.953484 (E_RNA) where: Base-Base interactions energy: -321.994 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.615 local terms energy: -156.343995 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -446.757875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.757875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.757875 (E_RNA) where: Base-Base interactions energy: -288.892 where: short stacking energy: -127.568 Base-Backbone interact. energy: -0.594 local terms energy: -157.272167 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -43.853 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -433.226316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.226316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.226316 (E_RNA) where: Base-Base interactions energy: -279.502 where: short stacking energy: -126.011 Base-Backbone interact. energy: -0.275 local terms energy: -153.449921 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -367.180184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.180184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.180184 (E_RNA) where: Base-Base interactions energy: -242.870 where: short stacking energy: -107.704 Base-Backbone interact. energy: 0.131 local terms energy: -124.440682 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -28.437 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: 315 Temperature: 1.100000 Total energy: -369.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068869 (E_RNA) where: Base-Base interactions energy: -241.627 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.299 local terms energy: -127.143054 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -342.387307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.387307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.387307 (E_RNA) where: Base-Base interactions energy: -224.366 where: short stacking energy: -95.453 Base-Backbone interact. energy: -1.037 local terms energy: -116.983891 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -153.343649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.343649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.343649 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -54.338 Base-Backbone interact. energy: -0.553 local terms energy: -96.175696 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -147.970081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.970081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.970081 (E_RNA) where: Base-Base interactions energy: -54.420 where: short stacking energy: -52.302 Base-Backbone interact. energy: -0.112 local terms energy: -93.437554 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -12.242 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -174.745208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.745208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.745208 (E_RNA) where: Base-Base interactions energy: -82.656 where: short stacking energy: -51.919 Base-Backbone interact. energy: 0.510 local terms energy: -92.598997 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -140.700667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.700667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.700667 (E_RNA) where: Base-Base interactions energy: -52.734 where: short stacking energy: -31.742 Base-Backbone interact. energy: 2.294 local terms energy: -90.260325 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -12.590 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -454.225232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.225232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.225232 (E_RNA) where: Base-Base interactions energy: -300.021 where: short stacking energy: -131.489 Base-Backbone interact. energy: -0.415 local terms energy: -153.789458 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -465.191805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.191805 (E_RNA) where: Base-Base interactions energy: -313.071 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.042 local terms energy: -152.078957 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -430.535590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.535590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.535590 (E_RNA) where: Base-Base interactions energy: -283.437 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.653 local terms energy: -146.445263 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -44.397 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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -386.661259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.661259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.661259 (E_RNA) where: Base-Base interactions energy: -246.124 where: short stacking energy: -112.712 Base-Backbone interact. energy: -0.199 local terms energy: -140.338669 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -382.312105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.312105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.312105 (E_RNA) where: Base-Base interactions energy: -258.789 where: short stacking energy: -106.123 Base-Backbone interact. energy: -0.629 local terms energy: -122.893977 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -28.200 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -346.151498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.151498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.151498 (E_RNA) where: Base-Base interactions energy: -231.404 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.166 local terms energy: -114.581676 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -166.929957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.929957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.929957 (E_RNA) where: Base-Base interactions energy: -72.837 where: short stacking energy: -57.706 Base-Backbone interact. energy: 0.514 local terms energy: -94.606750 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -7.030 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -143.331154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.331154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.331154 (E_RNA) where: Base-Base interactions energy: -59.315 where: short stacking energy: -37.565 Base-Backbone interact. energy: -0.640 local terms energy: -83.375764 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: 3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -192.854875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.854875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.854875 (E_RNA) where: Base-Base interactions energy: -115.869 where: short stacking energy: -48.689 Base-Backbone interact. energy: -0.907 local terms energy: -76.078371 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -8.004 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -137.985549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.985549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.985549 (E_RNA) where: Base-Base interactions energy: -46.067 where: short stacking energy: -33.190 Base-Backbone interact. energy: -0.622 local terms energy: -91.296012 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -451.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.044691 (E_RNA) where: Base-Base interactions energy: -292.277 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.281 local terms energy: -158.486592 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -471.331264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.331264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.331264 (E_RNA) where: Base-Base interactions energy: -311.874 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.653 local terms energy: -158.804386 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -422.954090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.954090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.954090 (E_RNA) where: Base-Base interactions energy: -278.898 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.128 local terms energy: -143.928094 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -380.842406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.842406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.842406 (E_RNA) where: Base-Base interactions energy: -243.281 where: short stacking energy: -101.838 Base-Backbone interact. energy: -1.532 local terms energy: -136.029849 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -380.462736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.462736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.462736 (E_RNA) where: Base-Base interactions energy: -244.298 where: short stacking energy: -117.554 Base-Backbone interact. energy: -1.554 local terms energy: -134.611146 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -348.505976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.505976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.505976 (E_RNA) where: Base-Base interactions energy: -229.137 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.272 local terms energy: -119.097521 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -185.331871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.331871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.331871 (E_RNA) where: Base-Base interactions energy: -89.232 where: short stacking energy: -59.087 Base-Backbone interact. energy: -0.743 local terms energy: -95.356711 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -10.000 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -205.642909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.642909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.642909 (E_RNA) where: Base-Base interactions energy: -93.031 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.156 local terms energy: -112.456163 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -121.946675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.946675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.946675 (E_RNA) where: Base-Base interactions energy: -39.024 where: short stacking energy: -37.041 Base-Backbone interact. energy: -0.678 local terms energy: -82.244015 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -1.321 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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -131.066385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.066385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.066385 (E_RNA) where: Base-Base interactions energy: -53.931 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.844 local terms energy: -76.291168 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: 5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -468.067327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.067327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.067327 (E_RNA) where: Base-Base interactions energy: -320.445 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.193 local terms energy: -147.428810 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -426.726941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.726941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.726941 (E_RNA) where: Base-Base interactions energy: -286.716 where: short stacking energy: -126.085 Base-Backbone interact. energy: -0.151 local terms energy: -139.859718 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -399.176209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.176209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.176209 (E_RNA) where: Base-Base interactions energy: -267.295 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.420 local terms energy: -131.461013 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -399.252854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.252854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.252854 (E_RNA) where: Base-Base interactions energy: -264.628 where: short stacking energy: -109.581 Base-Backbone interact. energy: -0.103 local terms energy: -134.520901 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -343.815200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.815200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.815200 (E_RNA) where: Base-Base interactions energy: -230.608 where: short stacking energy: -88.817 Base-Backbone interact. energy: 0.288 local terms energy: -113.494891 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -347.025033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.025033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.025033 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.324 local terms energy: -119.098702 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -28.784 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -154.437623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.437623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.437623 (E_RNA) where: Base-Base interactions energy: -75.876 where: short stacking energy: -34.374 Base-Backbone interact. energy: -1.160 local terms energy: -77.401318 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -199.543565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.543565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.543565 (E_RNA) where: Base-Base interactions energy: -117.657 where: short stacking energy: -57.908 Base-Backbone interact. energy: -0.493 local terms energy: -81.393245 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -2.558 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -127.801636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.801636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.801636 (E_RNA) where: Base-Base interactions energy: -44.906 where: short stacking energy: -42.911 Base-Backbone interact. energy: -0.086 local terms energy: -82.809342 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -137.075016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.075016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.075016 (E_RNA) where: Base-Base interactions energy: -54.438 where: short stacking energy: -35.128 Base-Backbone interact. energy: -0.611 local terms energy: -82.026389 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -16.541 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: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -482.255684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.255684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.255684 (E_RNA) where: Base-Base interactions energy: -328.683 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.014 local terms energy: -153.558470 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -432.124897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.124897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.124897 (E_RNA) where: Base-Base interactions energy: -287.210 where: short stacking energy: -130.397 Base-Backbone interact. energy: -0.327 local terms energy: -144.587220 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -39.848 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: 319 Temperature: 1.000000 Total energy: -401.481023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.481023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.481023 (E_RNA) where: Base-Base interactions energy: -254.802 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.471 local terms energy: -146.208700 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -31.442 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -399.343315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.343315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.343315 (E_RNA) where: Base-Base interactions energy: -264.474 where: short stacking energy: -127.976 Base-Backbone interact. energy: 2.044 local terms energy: -136.913761 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -354.615372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.615372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.615372 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -98.299 Base-Backbone interact. energy: -0.972 local terms energy: -115.378429 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -340.962647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.962647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.962647 (E_RNA) where: Base-Base interactions energy: -216.285 where: short stacking energy: -106.676 Base-Backbone interact. energy: -3.041 local terms energy: -121.636817 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -28.526 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -144.467483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.467483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.467483 (E_RNA) where: Base-Base interactions energy: -62.430 where: short stacking energy: -31.260 Base-Backbone interact. energy: -1.334 local terms energy: -80.703685 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: 6.231 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: 319 Temperature: 1.250000 Total energy: -142.549739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.549739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.549739 (E_RNA) where: Base-Base interactions energy: -60.911 where: short stacking energy: -34.772 Base-Backbone interact. energy: -0.344 local terms energy: -81.294138 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: 9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -141.375751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.375751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.375751 (E_RNA) where: Base-Base interactions energy: -48.106 where: short stacking energy: -33.007 Base-Backbone interact. energy: -1.971 local terms energy: -91.298822 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -127.394329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.394329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.394329 (E_RNA) where: Base-Base interactions energy: -37.642 where: short stacking energy: -38.037 Base-Backbone interact. energy: 2.667 local terms energy: -92.418632 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: 3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -475.672115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.672115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.672115 (E_RNA) where: Base-Base interactions energy: -319.654 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.521 local terms energy: -155.497399 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -460.823460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.823460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.823460 (E_RNA) where: Base-Base interactions energy: -299.470 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.046 local terms energy: -161.307546 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -397.128969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.128969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.128969 (E_RNA) where: Base-Base interactions energy: -263.240 where: short stacking energy: -106.706 Base-Backbone interact. energy: 0.440 local terms energy: -134.329759 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -392.467837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.467837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.467837 (E_RNA) where: Base-Base interactions energy: -251.543 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.154 local terms energy: -140.770805 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -30.358 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -342.617717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.617717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.617717 (E_RNA) where: Base-Base interactions energy: -220.999 where: short stacking energy: -91.305 Base-Backbone interact. energy: -0.236 local terms energy: -121.381771 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -297.140620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.140620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.140620 (E_RNA) where: Base-Base interactions energy: -182.851 where: short stacking energy: -71.150 Base-Backbone interact. energy: -1.730 local terms energy: -112.559968 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -150.556089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.556089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.556089 (E_RNA) where: Base-Base interactions energy: -58.152 where: short stacking energy: -59.690 Base-Backbone interact. energy: 2.039 local terms energy: -94.443397 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -142.972041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.972041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.972041 (E_RNA) where: Base-Base interactions energy: -60.386 where: short stacking energy: -40.996 Base-Backbone interact. energy: -1.631 local terms energy: -80.954425 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -144.850142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.850142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.850142 (E_RNA) where: Base-Base interactions energy: -54.758 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.921 local terms energy: -89.171152 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -17.215 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -122.672412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.672412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.672412 (E_RNA) where: Base-Base interactions energy: -33.918 where: short stacking energy: -26.136 Base-Backbone interact. energy: -0.173 local terms energy: -88.581740 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -12.379 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -484.337206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.337206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.337206 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.368 local terms energy: -163.903923 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -461.238096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.238096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.238096 (E_RNA) where: Base-Base interactions energy: -302.114 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.584 local terms energy: -158.540229 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -395.828613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.828613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.828613 (E_RNA) where: Base-Base interactions energy: -270.479 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.302 local terms energy: -125.047566 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -407.455256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.455256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455256 (E_RNA) where: Base-Base interactions energy: -261.168 where: short stacking energy: -122.573 Base-Backbone interact. energy: 1.093 local terms energy: -147.379875 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -366.114516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.114516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.114516 (E_RNA) where: Base-Base interactions energy: -235.640 where: short stacking energy: -108.549 Base-Backbone interact. energy: 0.556 local terms energy: -131.030127 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -316.845312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.845312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.845312 (E_RNA) where: Base-Base interactions energy: -204.960 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.598 local terms energy: -111.287598 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -28.785 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -147.777943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.777943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.777943 (E_RNA) where: Base-Base interactions energy: -61.774 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.546 local terms energy: -85.457931 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -2.585 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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -142.232513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.232513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.232513 (E_RNA) where: Base-Base interactions energy: -66.388 where: short stacking energy: -28.101 Base-Backbone interact. energy: 1.715 local terms energy: -77.559619 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -213.345155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.345155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.345155 (E_RNA) where: Base-Base interactions energy: -129.646 where: short stacking energy: -54.964 Base-Backbone interact. energy: -0.910 local terms energy: -82.788993 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -18.080 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -126.257590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.257590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.257590 (E_RNA) where: Base-Base interactions energy: -40.920 where: short stacking energy: -27.503 Base-Backbone interact. energy: -0.388 local terms energy: -84.949894 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: 5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -457.763498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.763498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.763498 (E_RNA) where: Base-Base interactions energy: -303.293 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.005 local terms energy: -154.465227 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -46.452 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: 322 Temperature: 0.950000 Total energy: -480.942461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.942461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.942461 (E_RNA) where: Base-Base interactions energy: -326.503 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.112 local terms energy: -154.327508 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -413.667903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.667903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.667903 (E_RNA) where: Base-Base interactions energy: -273.943 where: short stacking energy: -128.762 Base-Backbone interact. energy: -1.617 local terms energy: -138.108660 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -40.759 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: 322 Temperature: 1.050000 Total energy: -388.736073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.736073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736073 (E_RNA) where: Base-Base interactions energy: -259.851 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.366 local terms energy: -128.519532 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -367.662691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.662691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.662691 (E_RNA) where: Base-Base interactions energy: -250.762 where: short stacking energy: -108.267 Base-Backbone interact. energy: -0.644 local terms energy: -116.256458 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -324.717856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.717856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.717856 (E_RNA) where: Base-Base interactions energy: -221.945 where: short stacking energy: -77.696 Base-Backbone interact. energy: 0.063 local terms energy: -102.835974 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -152.222196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.222196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.222196 (E_RNA) where: Base-Base interactions energy: -54.288 where: short stacking energy: -47.283 Base-Backbone interact. energy: -0.207 local terms energy: -97.727437 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -136.776803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.776803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.776803 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -29.050 Base-Backbone interact. energy: -0.534 local terms energy: -90.522628 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -149.873181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.873181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.873181 (E_RNA) where: Base-Base interactions energy: -74.292 where: short stacking energy: -39.343 Base-Backbone interact. energy: -0.119 local terms energy: -75.462535 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -8.941 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -133.782226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.782226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.782226 (E_RNA) where: Base-Base interactions energy: -45.608 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.608 local terms energy: -87.566780 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -460.432361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.432361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.432361 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -144.877 Base-Backbone interact. energy: 0.208 local terms energy: -153.719884 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -483.551951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.551951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.551951 (E_RNA) where: Base-Base interactions energy: -330.118 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.957 local terms energy: -152.477071 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -44.006 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -422.450303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.450303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.450303 (E_RNA) where: Base-Base interactions energy: -289.719 where: short stacking energy: -126.244 Base-Backbone interact. energy: -0.168 local terms energy: -132.563967 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -376.598924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.598924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.598924 (E_RNA) where: Base-Base interactions energy: -243.699 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.165 local terms energy: -132.735268 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -365.145361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.145361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.145361 (E_RNA) where: Base-Base interactions energy: -233.395 where: short stacking energy: -107.519 Base-Backbone interact. energy: -0.320 local terms energy: -131.430189 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -374.445325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.445325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.445325 (E_RNA) where: Base-Base interactions energy: -247.230 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.238 local terms energy: -126.977769 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -156.137848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.137848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.137848 (E_RNA) where: Base-Base interactions energy: -56.905 where: short stacking energy: -55.875 Base-Backbone interact. energy: -0.044 local terms energy: -99.188249 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -142.661950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.661950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.661950 (E_RNA) where: Base-Base interactions energy: -56.948 where: short stacking energy: -35.713 Base-Backbone interact. energy: -0.647 local terms energy: -85.067510 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -132.773489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.773489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.773489 (E_RNA) where: Base-Base interactions energy: -45.041 where: short stacking energy: -35.305 Base-Backbone interact. energy: 1.727 local terms energy: -89.458550 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -121.989181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.989181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.989181 (E_RNA) where: Base-Base interactions energy: -48.465 where: short stacking energy: -44.517 Base-Backbone interact. energy: -0.461 local terms energy: -73.062796 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -481.323335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.323335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.323335 (E_RNA) where: Base-Base interactions energy: -328.103 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.617 local terms energy: -152.602973 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.307 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: 324 Temperature: 0.950000 Total energy: -451.248369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.248369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.248369 (E_RNA) where: Base-Base interactions energy: -294.231 where: short stacking energy: -129.114 Base-Backbone interact. energy: 0.110 local terms energy: -157.127603 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -390.752681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.752681 (E_RNA) where: Base-Base interactions energy: -251.682 where: short stacking energy: -109.990 Base-Backbone interact. energy: -0.096 local terms energy: -138.975273 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -374.743278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.743278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.743278 (E_RNA) where: Base-Base interactions energy: -251.651 where: short stacking energy: -101.565 Base-Backbone interact. energy: 1.196 local terms energy: -124.288195 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -26.263 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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -405.609654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.609654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.609654 (E_RNA) where: Base-Base interactions energy: -266.536 where: short stacking energy: -114.145 Base-Backbone interact. energy: -1.350 local terms energy: -137.723562 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -325.750084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.750084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.750084 (E_RNA) where: Base-Base interactions energy: -213.611 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.242 local terms energy: -111.896733 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -154.900245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.900245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.900245 (E_RNA) where: Base-Base interactions energy: -56.747 where: short stacking energy: -43.255 Base-Backbone interact. energy: -1.002 local terms energy: -97.151068 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -155.673709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.673709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.673709 (E_RNA) where: Base-Base interactions energy: -69.791 where: short stacking energy: -49.720 Base-Backbone interact. energy: -1.221 local terms energy: -84.661533 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -4.406 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -148.120782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.120782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.120782 (E_RNA) where: Base-Base interactions energy: -48.122 where: short stacking energy: -46.994 Base-Backbone interact. energy: -0.265 local terms energy: -99.733574 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -7.408 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -128.682078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.682078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.682078 (E_RNA) where: Base-Base interactions energy: -47.256 where: short stacking energy: -38.842 Base-Backbone interact. energy: 0.527 local terms energy: -81.952989 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -4.039 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -487.046125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.046125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046125 (E_RNA) where: Base-Base interactions energy: -338.737 where: short stacking energy: -145.403 Base-Backbone interact. energy: 1.144 local terms energy: -149.453535 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -423.139302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.139302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.139302 (E_RNA) where: Base-Base interactions energy: -270.771 where: short stacking energy: -125.556 Base-Backbone interact. energy: -0.119 local terms energy: -152.249544 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -431.138704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.138704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.138704 (E_RNA) where: Base-Base interactions energy: -281.916 where: short stacking energy: -130.745 Base-Backbone interact. energy: -0.012 local terms energy: -149.210744 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -39.867 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -365.180471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.180471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.180471 (E_RNA) where: Base-Base interactions energy: -240.992 where: short stacking energy: -95.285 Base-Backbone interact. energy: 2.038 local terms energy: -126.226272 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -26.623 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -365.684498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.684498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.684498 (E_RNA) where: Base-Base interactions energy: -225.148 where: short stacking energy: -100.230 Base-Backbone interact. energy: -0.227 local terms energy: -140.309270 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -29.185 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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -311.698401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.698401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.698401 (E_RNA) where: Base-Base interactions energy: -194.115 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.418 local terms energy: -117.165700 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -18.834 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: 325 Temperature: 1.200000 Total energy: -146.910536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.910536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.910536 (E_RNA) where: Base-Base interactions energy: -53.379 where: short stacking energy: -40.202 Base-Backbone interact. energy: -0.316 local terms energy: -93.215858 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -14.621 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -149.146028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.146028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.146028 (E_RNA) where: Base-Base interactions energy: -54.745 where: short stacking energy: -38.145 Base-Backbone interact. energy: 1.041 local terms energy: -95.442354 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: 0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -142.200549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.200549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.200549 (E_RNA) where: Base-Base interactions energy: -51.307 where: short stacking energy: -48.800 Base-Backbone interact. energy: -1.135 local terms energy: -89.758908 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -8.733 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -121.329230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.329230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.329230 (E_RNA) where: Base-Base interactions energy: -41.256 where: short stacking energy: -26.033 Base-Backbone interact. energy: -0.063 local terms energy: -80.009932 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: 4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -481.916915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.916915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.916915 (E_RNA) where: Base-Base interactions energy: -333.752 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.024 local terms energy: -148.141141 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -430.904038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.904038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.904038 (E_RNA) where: Base-Base interactions energy: -276.805 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.727 local terms energy: -153.371754 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -39.414 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -444.896133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.896133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.896133 (E_RNA) where: Base-Base interactions energy: -284.653 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.003 local terms energy: -160.240313 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -383.588371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.588371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.588371 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -112.723 Base-Backbone interact. energy: 0.328 local terms energy: -131.235241 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -381.485702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.485702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.485702 (E_RNA) where: Base-Base interactions energy: -258.471 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.185 local terms energy: -122.830407 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -356.623134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.623134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.623134 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -92.177 Base-Backbone interact. energy: 0.180 local terms energy: -116.044446 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -148.460096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.460096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.460096 (E_RNA) where: Base-Base interactions energy: -49.682 where: short stacking energy: -24.758 Base-Backbone interact. energy: 0.971 local terms energy: -99.749813 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -17.513 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -136.191392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.191392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.191392 (E_RNA) where: Base-Base interactions energy: -41.325 where: short stacking energy: -39.847 Base-Backbone interact. energy: 1.649 local terms energy: -96.515077 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -141.712996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.712996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.712996 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -29.300 Base-Backbone interact. energy: -0.701 local terms energy: -82.362912 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: 4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -131.437129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.437129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.437129 (E_RNA) where: Base-Base interactions energy: -62.058 where: short stacking energy: -41.616 Base-Backbone interact. energy: 2.914 local terms energy: -72.292401 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: 0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -470.984086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.984086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.984086 (E_RNA) where: Base-Base interactions energy: -313.239 where: short stacking energy: -141.822 Base-Backbone interact. energy: 0.198 local terms energy: -157.942992 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -437.376358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.376358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.376358 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -136.938 Base-Backbone interact. energy: -1.181 local terms energy: -146.371417 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -393.882733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.882733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.882733 (E_RNA) where: Base-Base interactions energy: -258.124 where: short stacking energy: -121.309 Base-Backbone interact. energy: 1.315 local terms energy: -137.074526 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -385.070045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.070045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.070045 (E_RNA) where: Base-Base interactions energy: -244.458 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.417 local terms energy: -140.194980 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -358.345001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.345001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.345001 (E_RNA) where: Base-Base interactions energy: -233.290 where: short stacking energy: -94.008 Base-Backbone interact. energy: -0.857 local terms energy: -124.197279 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -28.308 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -353.547428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.547428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.547428 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -103.072 Base-Backbone interact. energy: -0.281 local terms energy: -123.215975 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -157.984668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.984668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.984668 (E_RNA) where: Base-Base interactions energy: -84.291 where: short stacking energy: -48.721 Base-Backbone interact. energy: 0.834 local terms energy: -74.526935 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -151.920019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.920019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.920019 (E_RNA) where: Base-Base interactions energy: -59.116 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.695 local terms energy: -92.109318 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -124.627899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.627899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.627899 (E_RNA) where: Base-Base interactions energy: -45.326 where: short stacking energy: -42.514 Base-Backbone interact. energy: -0.287 local terms energy: -79.014498 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -14.576 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -147.956052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.956052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.956052 (E_RNA) where: Base-Base interactions energy: -64.088 where: short stacking energy: -57.237 Base-Backbone interact. energy: -0.789 local terms energy: -83.079731 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -485.442543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.442543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.442543 (E_RNA) where: Base-Base interactions energy: -331.409 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.005 local terms energy: -154.029077 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -438.282129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.282129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.282129 (E_RNA) where: Base-Base interactions energy: -294.729 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.005 local terms energy: -143.548414 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -390.172699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.172699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.172699 (E_RNA) where: Base-Base interactions energy: -257.493 where: short stacking energy: -112.955 Base-Backbone interact. energy: -0.037 local terms energy: -132.642052 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -356.925932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.925932 (E_RNA) where: Base-Base interactions energy: -229.988 where: short stacking energy: -105.504 Base-Backbone interact. energy: -0.320 local terms energy: -126.617429 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -351.776094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.776094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.776094 (E_RNA) where: Base-Base interactions energy: -232.013 where: short stacking energy: -96.130 Base-Backbone interact. energy: 0.318 local terms energy: -120.081705 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -29.467 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: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -341.792062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.792062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.792062 (E_RNA) where: Base-Base interactions energy: -230.049 where: short stacking energy: -95.204 Base-Backbone interact. energy: 1.042 local terms energy: -112.784111 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -162.632449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.632449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.632449 (E_RNA) where: Base-Base interactions energy: -63.657 where: short stacking energy: -59.739 Base-Backbone interact. energy: -0.224 local terms energy: -98.751537 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -9.493 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -164.500144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.500144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.500144 (E_RNA) where: Base-Base interactions energy: -72.394 where: short stacking energy: -50.455 Base-Backbone interact. energy: -0.555 local terms energy: -91.551118 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -0.357 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -129.535509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.535509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.535509 (E_RNA) where: Base-Base interactions energy: -44.419 where: short stacking energy: -41.212 Base-Backbone interact. energy: -1.128 local terms energy: -83.988572 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -18.829 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -134.753397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.753397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.753397 (E_RNA) where: Base-Base interactions energy: -54.727 where: short stacking energy: -44.198 Base-Backbone interact. energy: -0.250 local terms energy: -79.775887 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -475.795371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.795371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.795371 (E_RNA) where: Base-Base interactions energy: -328.259 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.774 local terms energy: -146.762890 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -451.460913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.460913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.460913 (E_RNA) where: Base-Base interactions energy: -291.667 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.631 local terms energy: -159.162477 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -44.312 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -406.125181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.125181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.125181 (E_RNA) where: Base-Base interactions energy: -262.800 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.600 local terms energy: -142.724835 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -381.223956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.223956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.223956 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.149 local terms energy: -136.702393 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -369.206529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.206529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.206529 (E_RNA) where: Base-Base interactions energy: -238.000 where: short stacking energy: -107.275 Base-Backbone interact. energy: -1.063 local terms energy: -130.143079 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -29.687 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -336.044639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.044639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.044639 (E_RNA) where: Base-Base interactions energy: -216.653 where: short stacking energy: -98.831 Base-Backbone interact. energy: 1.181 local terms energy: -120.571949 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -137.560067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.560067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.560067 (E_RNA) where: Base-Base interactions energy: -47.461 where: short stacking energy: -36.847 Base-Backbone interact. energy: -1.230 local terms energy: -88.868684 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: 5.031 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: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -141.839099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.839099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.839099 (E_RNA) where: Base-Base interactions energy: -55.923 where: short stacking energy: -34.662 Base-Backbone interact. energy: -0.232 local terms energy: -85.683796 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: 0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -136.633690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.633690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.633690 (E_RNA) where: Base-Base interactions energy: -47.528 where: short stacking energy: -34.174 Base-Backbone interact. energy: -0.609 local terms energy: -88.496961 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: 1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -132.178008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.178008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.178008 (E_RNA) where: Base-Base interactions energy: -55.860 where: short stacking energy: -45.348 Base-Backbone interact. energy: -0.235 local terms energy: -76.083984 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -12.068 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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -452.077492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.077492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.077492 (E_RNA) where: Base-Base interactions energy: -298.084 where: short stacking energy: -128.888 Base-Backbone interact. energy: -0.678 local terms energy: -153.315915 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -474.607272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.607272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.607272 (E_RNA) where: Base-Base interactions energy: -318.241 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.280 local terms energy: -156.086470 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -402.681179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.681179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.681179 (E_RNA) where: Base-Base interactions energy: -274.022 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.426 local terms energy: -128.232737 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -388.040292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.040292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.040292 (E_RNA) where: Base-Base interactions energy: -259.009 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.009 local terms energy: -129.022277 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -33.417 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -376.340610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.340610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.340610 (E_RNA) where: Base-Base interactions energy: -234.869 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.306 local terms energy: -141.166020 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -329.296855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.296855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.296855 (E_RNA) where: Base-Base interactions energy: -206.647 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.085 local terms energy: -122.564227 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -155.588287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.588287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.588287 (E_RNA) where: Base-Base interactions energy: -65.202 where: short stacking energy: -56.020 Base-Backbone interact. energy: -0.386 local terms energy: -89.999884 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -138.419966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.419966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.419966 (E_RNA) where: Base-Base interactions energy: -42.716 where: short stacking energy: -41.061 Base-Backbone interact. energy: -0.735 local terms energy: -94.968846 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -11.959 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -126.453054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.453054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.453054 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -35.942 Base-Backbone interact. energy: -1.053 local terms energy: -83.219783 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -118.167706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.167706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.167706 (E_RNA) where: Base-Base interactions energy: -29.085 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.255 local terms energy: -88.827758 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: 4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -466.963660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.963660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.963660 (E_RNA) where: Base-Base interactions energy: -309.449 where: short stacking energy: -138.146 Base-Backbone interact. energy: 0.143 local terms energy: -157.657915 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -477.418677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.418677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.418677 (E_RNA) where: Base-Base interactions energy: -330.559 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.113 local terms energy: -146.747087 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -406.091398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.091398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.091398 (E_RNA) where: Base-Base interactions energy: -264.174 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.496 local terms energy: -141.420861 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -417.704118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.704118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.704118 (E_RNA) where: Base-Base interactions energy: -274.764 where: short stacking energy: -115.671 Base-Backbone interact. energy: -0.127 local terms energy: -142.812655 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -370.478571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.478571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.478571 (E_RNA) where: Base-Base interactions energy: -245.969 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.089 local terms energy: -124.421397 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -320.140858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.140858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.140858 (E_RNA) where: Base-Base interactions energy: -193.329 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.239 local terms energy: -126.572312 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -175.166816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.166816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.166816 (E_RNA) where: Base-Base interactions energy: -72.633 where: short stacking energy: -56.890 Base-Backbone interact. energy: -0.455 local terms energy: -102.079233 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -144.291506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.291506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.291506 (E_RNA) where: Base-Base interactions energy: -65.435 where: short stacking energy: -45.835 Base-Backbone interact. energy: 2.447 local terms energy: -81.303880 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: 2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -142.995732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.995732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.995732 (E_RNA) where: Base-Base interactions energy: -69.367 where: short stacking energy: -49.358 Base-Backbone interact. energy: 1.633 local terms energy: -75.262476 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: 1.805 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -132.965698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.965698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.965698 (E_RNA) where: Base-Base interactions energy: -56.428 where: short stacking energy: -43.080 Base-Backbone interact. energy: -0.393 local terms energy: -76.144884 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: 2.197 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -475.084103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.084103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.084103 (E_RNA) where: Base-Base interactions energy: -318.868 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.242 local terms energy: -155.974436 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -44.814 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: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -438.605918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.605918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.605918 (E_RNA) where: Base-Base interactions energy: -292.785 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.013 local terms energy: -145.807717 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -43.045 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: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -431.935321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.935321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.935321 (E_RNA) where: Base-Base interactions energy: -286.905 where: short stacking energy: -127.663 Base-Backbone interact. energy: -1.468 local terms energy: -143.562548 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -388.050163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.050163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.050163 (E_RNA) where: Base-Base interactions energy: -254.385 where: short stacking energy: -107.761 Base-Backbone interact. energy: -1.602 local terms energy: -132.062764 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -30.114 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -336.631248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.631248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.631248 (E_RNA) where: Base-Base interactions energy: -219.407 where: short stacking energy: -97.526 Base-Backbone interact. energy: 3.155 local terms energy: -120.379092 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -29.630 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: 332 Temperature: 1.150000 Total energy: -345.633947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.633947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.633947 (E_RNA) where: Base-Base interactions energy: -220.755 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.029 local terms energy: -124.850633 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -27.541 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: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -155.486588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.486588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.486588 (E_RNA) where: Base-Base interactions energy: -55.494 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.294 local terms energy: -99.698656 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -135.009033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.009033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.009033 (E_RNA) where: Base-Base interactions energy: -55.006 where: short stacking energy: -35.559 Base-Backbone interact. energy: -0.331 local terms energy: -79.671680 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -154.606956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.606956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.606956 (E_RNA) where: Base-Base interactions energy: -59.294 where: short stacking energy: -45.838 Base-Backbone interact. energy: -0.605 local terms energy: -94.707404 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -126.279887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.279887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.279887 (E_RNA) where: Base-Base interactions energy: -35.680 where: short stacking energy: -34.386 Base-Backbone interact. energy: -0.339 local terms energy: -90.260894 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -480.707066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.707066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.707066 (E_RNA) where: Base-Base interactions energy: -318.033 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.044 local terms energy: -162.630296 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -442.141020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.141020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.141020 (E_RNA) where: Base-Base interactions energy: -298.103 where: short stacking energy: -133.407 Base-Backbone interact. energy: -0.489 local terms energy: -143.549204 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -418.897521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.897521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.897521 (E_RNA) where: Base-Base interactions energy: -266.251 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.003 local terms energy: -152.643780 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -387.577218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.577218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.577218 (E_RNA) where: Base-Base interactions energy: -262.359 where: short stacking energy: -99.957 Base-Backbone interact. energy: 0.727 local terms energy: -125.944880 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -332.752615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.752615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.752615 (E_RNA) where: Base-Base interactions energy: -207.241 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.426 local terms energy: -125.085386 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -350.064884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.064884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.064884 (E_RNA) where: Base-Base interactions energy: -229.556 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.590 local terms energy: -119.918484 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -26.422 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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -154.382238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.382238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.382238 (E_RNA) where: Base-Base interactions energy: -63.707 where: short stacking energy: -42.453 Base-Backbone interact. energy: -0.839 local terms energy: -89.837013 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -135.545846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.545846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.545846 (E_RNA) where: Base-Base interactions energy: -44.075 where: short stacking energy: -26.514 Base-Backbone interact. energy: -0.023 local terms energy: -91.448579 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: 6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -149.749362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.749362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.749362 (E_RNA) where: Base-Base interactions energy: -71.261 where: short stacking energy: -48.516 Base-Backbone interact. energy: 1.179 local terms energy: -79.667715 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -15.305 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -119.032552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.032552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.032552 (E_RNA) where: Base-Base interactions energy: -42.248 where: short stacking energy: -28.905 Base-Backbone interact. energy: -0.315 local terms energy: -76.468875 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: 10.588 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -473.036389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.036389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.036389 (E_RNA) where: Base-Base interactions energy: -323.992 where: short stacking energy: -137.331 Base-Backbone interact. energy: -0.679 local terms energy: -148.365212 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -43.564 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -434.320209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.320209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.320209 (E_RNA) where: Base-Base interactions energy: -290.315 where: short stacking energy: -131.373 Base-Backbone interact. energy: -0.489 local terms energy: -143.516651 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -40.241 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -413.198760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.198760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.198760 (E_RNA) where: Base-Base interactions energy: -266.760 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.737 local terms energy: -145.701189 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -383.445655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.445655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.445655 (E_RNA) where: Base-Base interactions energy: -251.154 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.747 local terms energy: -131.544465 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -347.954004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.954004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.954004 (E_RNA) where: Base-Base interactions energy: -231.828 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.823 local terms energy: -115.302270 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -22.874 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: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -329.651013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.651013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.651013 (E_RNA) where: Base-Base interactions energy: -211.404 where: short stacking energy: -99.269 Base-Backbone interact. energy: -0.349 local terms energy: -117.897945 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -178.644380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.644380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.644380 (E_RNA) where: Base-Base interactions energy: -83.699 where: short stacking energy: -54.545 Base-Backbone interact. energy: -0.765 local terms energy: -94.180116 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -11.304 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -147.947916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.947916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.947916 (E_RNA) where: Base-Base interactions energy: -55.652 where: short stacking energy: -40.734 Base-Backbone interact. energy: -0.576 local terms energy: -91.719733 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -155.106101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.106101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.106101 (E_RNA) where: Base-Base interactions energy: -50.297 where: short stacking energy: -49.692 Base-Backbone interact. energy: -0.160 local terms energy: -104.649863 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -14.803 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -122.899369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.899369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.899369 (E_RNA) where: Base-Base interactions energy: -48.562 where: short stacking energy: -30.790 Base-Backbone interact. energy: 1.644 local terms energy: -75.981074 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: 4.849 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -481.723571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.723571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.723571 (E_RNA) where: Base-Base interactions energy: -319.213 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.328 local terms energy: -162.182900 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -46.385 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -444.326748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.326748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.326748 (E_RNA) where: Base-Base interactions energy: -289.716 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.487 local terms energy: -154.123799 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -418.473536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.473536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.473536 (E_RNA) where: Base-Base interactions energy: -277.917 where: short stacking energy: -120.884 Base-Backbone interact. energy: 2.522 local terms energy: -143.078160 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -394.042944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.042944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.042944 (E_RNA) where: Base-Base interactions energy: -265.965 where: short stacking energy: -112.936 Base-Backbone interact. energy: -1.763 local terms energy: -126.314072 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -37.439 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -338.708509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.708509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.708509 (E_RNA) where: Base-Base interactions energy: -217.349 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.620 local terms energy: -120.739921 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -346.232510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.232510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.232510 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.560 local terms energy: -128.735130 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -164.731245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.731245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.731245 (E_RNA) where: Base-Base interactions energy: -74.064 where: short stacking energy: -46.450 Base-Backbone interact. energy: -0.681 local terms energy: -89.985865 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: 2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -137.729919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.729919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.729919 (E_RNA) where: Base-Base interactions energy: -51.792 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.539 local terms energy: -85.399084 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: 2.281 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -130.363326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.363326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.363326 (E_RNA) where: Base-Base interactions energy: -47.759 where: short stacking energy: -37.606 Base-Backbone interact. energy: -0.784 local terms energy: -81.821031 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -122.488828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.488828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.488828 (E_RNA) where: Base-Base interactions energy: -36.996 where: short stacking energy: -36.996 Base-Backbone interact. energy: 1.262 local terms energy: -86.754765 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -476.765058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.765058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.765058 (E_RNA) where: Base-Base interactions energy: -326.648 where: short stacking energy: -145.676 Base-Backbone interact. energy: 0.717 local terms energy: -150.834120 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -445.905940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.905940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.905940 (E_RNA) where: Base-Base interactions energy: -292.245 where: short stacking energy: -139.778 Base-Backbone interact. energy: 1.304 local terms energy: -154.964642 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -44.311 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: 336 Temperature: 1.000000 Total energy: -406.294346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.294346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.294346 (E_RNA) where: Base-Base interactions energy: -269.590 where: short stacking energy: -122.809 Base-Backbone interact. energy: 0.449 local terms energy: -137.153809 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -411.123827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.123827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.123827 (E_RNA) where: Base-Base interactions energy: -275.616 where: short stacking energy: -111.452 Base-Backbone interact. energy: 0.019 local terms energy: -135.526459 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -339.143032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.143032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.143032 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -85.739 Base-Backbone interact. energy: -0.449 local terms energy: -130.005628 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -28.211 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -346.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.306332 (E_RNA) where: Base-Base interactions energy: -216.329 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.047 local terms energy: -129.930675 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -27.239 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: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -158.536952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.536952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.536952 (E_RNA) where: Base-Base interactions energy: -58.368 where: short stacking energy: -50.735 Base-Backbone interact. energy: -0.202 local terms energy: -99.967606 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -135.883996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.883996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.883996 (E_RNA) where: Base-Base interactions energy: -49.828 where: short stacking energy: -35.578 Base-Backbone interact. energy: 0.928 local terms energy: -86.984404 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: 8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -133.897857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.897857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.897857 (E_RNA) where: Base-Base interactions energy: -46.970 where: short stacking energy: -36.128 Base-Backbone interact. energy: -0.258 local terms energy: -86.669707 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -9.669 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: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -130.554990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.554990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.554990 (E_RNA) where: Base-Base interactions energy: -49.249 where: short stacking energy: -45.984 Base-Backbone interact. energy: -0.691 local terms energy: -80.614853 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -474.751595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.751595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.751595 (E_RNA) where: Base-Base interactions energy: -325.282 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.039 local terms energy: -149.430739 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -437.113541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.113541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.113541 (E_RNA) where: Base-Base interactions energy: -298.927 where: short stacking energy: -125.263 Base-Backbone interact. energy: -0.264 local terms energy: -137.922525 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -416.683734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.683734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.683734 (E_RNA) where: Base-Base interactions energy: -275.178 where: short stacking energy: -124.083 Base-Backbone interact. energy: -1.361 local terms energy: -140.144990 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -387.977209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.977209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.977209 (E_RNA) where: Base-Base interactions energy: -252.590 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.193 local terms energy: -135.194096 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -357.018832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.018832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.018832 (E_RNA) where: Base-Base interactions energy: -240.559 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.039 local terms energy: -116.421451 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -334.157830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.157830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.157830 (E_RNA) where: Base-Base interactions energy: -213.463 where: short stacking energy: -83.279 Base-Backbone interact. energy: -0.182 local terms energy: -120.512961 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -26.627 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: 337 Temperature: 1.200000 Total energy: -179.493572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.493572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.493572 (E_RNA) where: Base-Base interactions energy: -100.086 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.489 local terms energy: -78.919302 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: 9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -174.693911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.693911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.693911 (E_RNA) where: Base-Base interactions energy: -93.500 where: short stacking energy: -54.721 Base-Backbone interact. energy: 1.245 local terms energy: -82.439709 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -158.453461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.453461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.453461 (E_RNA) where: Base-Base interactions energy: -65.292 where: short stacking energy: -37.267 Base-Backbone interact. energy: 0.999 local terms energy: -94.160600 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -127.955261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.955261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.955261 (E_RNA) where: Base-Base interactions energy: -41.375 where: short stacking energy: -38.613 Base-Backbone interact. energy: -0.210 local terms energy: -86.370045 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -450.131545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.131545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.131545 (E_RNA) where: Base-Base interactions energy: -296.490 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.557 local terms energy: -153.085040 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -473.538921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.538921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.538921 (E_RNA) where: Base-Base interactions energy: -313.063 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.321 local terms energy: -160.155413 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -44.205 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -410.273004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.273004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.273004 (E_RNA) where: Base-Base interactions energy: -269.046 where: short stacking energy: -117.040 Base-Backbone interact. energy: 3.678 local terms energy: -144.904365 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -377.037138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.037138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.037138 (E_RNA) where: Base-Base interactions energy: -244.555 where: short stacking energy: -106.884 Base-Backbone interact. energy: -0.302 local terms energy: -132.180183 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -350.457310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.457310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.457310 (E_RNA) where: Base-Base interactions energy: -230.692 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.171 local terms energy: -119.593885 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -322.351461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.351461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.351461 (E_RNA) where: Base-Base interactions energy: -218.710 where: short stacking energy: -83.771 Base-Backbone interact. energy: -2.203 local terms energy: -101.438634 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -15.355 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -186.735627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.735627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.735627 (E_RNA) where: Base-Base interactions energy: -83.946 where: short stacking energy: -38.870 Base-Backbone interact. energy: -0.024 local terms energy: -102.765435 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -14.730 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -137.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.439826 (E_RNA) where: Base-Base interactions energy: -53.604 where: short stacking energy: -26.791 Base-Backbone interact. energy: -0.957 local terms energy: -82.879352 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: 4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -130.419541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.419541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.419541 (E_RNA) where: Base-Base interactions energy: -47.065 where: short stacking energy: -33.445 Base-Backbone interact. energy: 1.375 local terms energy: -84.729644 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: 2.665 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -118.970110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.970110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.970110 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -22.830 Base-Backbone interact. energy: 2.144 local terms energy: -75.293154 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -459.412418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.412418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.412418 (E_RNA) where: Base-Base interactions energy: -309.009 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.311 local terms energy: -150.092175 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -42.927 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -479.400219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.400219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.400219 (E_RNA) where: Base-Base interactions energy: -321.972 where: short stacking energy: -141.090 Base-Backbone interact. energy: -0.457 local terms energy: -156.971844 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -409.079166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.079166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.079166 (E_RNA) where: Base-Base interactions energy: -277.718 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.174 local terms energy: -131.187013 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -350.547749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.547749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.547749 (E_RNA) where: Base-Base interactions energy: -221.556 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.021 local terms energy: -128.970823 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -352.818499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.818499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.818499 (E_RNA) where: Base-Base interactions energy: -236.241 where: short stacking energy: -103.515 Base-Backbone interact. energy: -0.032 local terms energy: -116.545731 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -309.492227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.492227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.492227 (E_RNA) where: Base-Base interactions energy: -203.204 where: short stacking energy: -95.096 Base-Backbone interact. energy: -0.847 local terms energy: -105.440742 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -154.729659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.729659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.729659 (E_RNA) where: Base-Base interactions energy: -49.580 where: short stacking energy: -47.551 Base-Backbone interact. energy: -0.383 local terms energy: -104.767246 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -7.431 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -154.542860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.542860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.542860 (E_RNA) where: Base-Base interactions energy: -49.349 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.233 local terms energy: -104.960644 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -12.596 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: 339 Temperature: 1.300000 Total energy: -133.557651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.557651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.557651 (E_RNA) where: Base-Base interactions energy: -57.076 where: short stacking energy: -41.904 Base-Backbone interact. energy: 1.024 local terms energy: -77.505471 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -0.056 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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -123.593832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.593832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.593832 (E_RNA) where: Base-Base interactions energy: -44.324 where: short stacking energy: -30.207 Base-Backbone interact. energy: 0.213 local terms energy: -79.483377 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: 4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -470.170420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.170420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.170420 (E_RNA) where: Base-Base interactions energy: -317.408 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.095 local terms energy: -152.666969 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -459.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.445052 (E_RNA) where: Base-Base interactions energy: -304.015 where: short stacking energy: -129.056 Base-Backbone interact. energy: -0.709 local terms energy: -154.720231 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.318 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -411.358352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.358352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.358352 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.671 local terms energy: -141.849315 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -330.626672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.626672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.626672 (E_RNA) where: Base-Base interactions energy: -205.631 where: short stacking energy: -89.984 Base-Backbone interact. energy: -0.207 local terms energy: -124.788524 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -25.697 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: 340 Temperature: 1.100000 Total energy: -341.573666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.573666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.573666 (E_RNA) where: Base-Base interactions energy: -207.254 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.043 local terms energy: -134.276772 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -32.337 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -357.042675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.042675 (E_RNA) where: Base-Base interactions energy: -222.174 where: short stacking energy: -106.083 Base-Backbone interact. energy: -0.230 local terms energy: -134.638167 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -32.940 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -146.340112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.340112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.340112 (E_RNA) where: Base-Base interactions energy: -49.928 where: short stacking energy: -47.029 Base-Backbone interact. energy: -0.146 local terms energy: -96.266008 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -139.957726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.957726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.957726 (E_RNA) where: Base-Base interactions energy: -49.920 where: short stacking energy: -48.976 Base-Backbone interact. energy: 0.645 local terms energy: -90.682605 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: 1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -124.496276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.496276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.496276 (E_RNA) where: Base-Base interactions energy: -39.831 where: short stacking energy: -32.498 Base-Backbone interact. energy: 0.352 local terms energy: -85.017518 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: 5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -129.732411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.732411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.732411 (E_RNA) where: Base-Base interactions energy: -49.578 where: short stacking energy: -34.647 Base-Backbone interact. energy: 3.240 local terms energy: -83.393583 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: 4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -473.580343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.580343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.580343 (E_RNA) where: Base-Base interactions energy: -318.486 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.202 local terms energy: -154.892254 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.997 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -445.311849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.311849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.311849 (E_RNA) where: Base-Base interactions energy: -299.411 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.077 local terms energy: -145.823733 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -413.067240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.067240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.067240 (E_RNA) where: Base-Base interactions energy: -269.394 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.200 local terms energy: -143.473367 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -353.341997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.341997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.341997 (E_RNA) where: Base-Base interactions energy: -225.810 where: short stacking energy: -102.781 Base-Backbone interact. energy: -0.851 local terms energy: -126.681338 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -24.300 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -343.395994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.395994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.395994 (E_RNA) where: Base-Base interactions energy: -228.810 where: short stacking energy: -95.254 Base-Backbone interact. energy: -0.610 local terms energy: -113.976690 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -382.947504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.947504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.947504 (E_RNA) where: Base-Base interactions energy: -254.915 where: short stacking energy: -116.131 Base-Backbone interact. energy: 0.639 local terms energy: -128.671703 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -34.755 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: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -151.886612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.886612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.886612 (E_RNA) where: Base-Base interactions energy: -60.223 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.284 local terms energy: -91.379338 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -10.799 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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -141.866969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.866969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.866969 (E_RNA) where: Base-Base interactions energy: -53.664 where: short stacking energy: -51.679 Base-Backbone interact. energy: -0.342 local terms energy: -87.861134 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -134.977157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.977157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.977157 (E_RNA) where: Base-Base interactions energy: -55.911 where: short stacking energy: -40.085 Base-Backbone interact. energy: -0.535 local terms energy: -78.531141 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: 0.463 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -136.489191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.489191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.489191 (E_RNA) where: Base-Base interactions energy: -49.093 where: short stacking energy: -37.099 Base-Backbone interact. energy: 0.980 local terms energy: -88.376467 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -473.415358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.415358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.415358 (E_RNA) where: Base-Base interactions energy: -310.461 where: short stacking energy: -138.383 Base-Backbone interact. energy: -0.001 local terms energy: -162.952830 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -438.871092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.871092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.871092 (E_RNA) where: Base-Base interactions energy: -287.017 where: short stacking energy: -124.081 Base-Backbone interact. energy: -0.973 local terms energy: -150.880717 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -44.521 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -417.657386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.657386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.657386 (E_RNA) where: Base-Base interactions energy: -273.016 where: short stacking energy: -106.300 Base-Backbone interact. energy: 1.317 local terms energy: -145.958483 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -345.152462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.152462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.152462 (E_RNA) where: Base-Base interactions energy: -214.462 where: short stacking energy: -98.352 Base-Backbone interact. energy: -0.105 local terms energy: -130.584980 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -395.771519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.771519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.771519 (E_RNA) where: Base-Base interactions energy: -256.015 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.463 local terms energy: -139.293961 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -38.236 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -353.942701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.942701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.942701 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -106.155 Base-Backbone interact. energy: 0.061 local terms energy: -118.335231 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -189.575404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.575404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.575404 (E_RNA) where: Base-Base interactions energy: -79.893 where: short stacking energy: -46.563 Base-Backbone interact. energy: 0.821 local terms energy: -110.503446 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -157.188360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.188360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.188360 (E_RNA) where: Base-Base interactions energy: -58.051 where: short stacking energy: -45.715 Base-Backbone interact. energy: -0.134 local terms energy: -99.003358 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -4.573 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: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -143.495679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.495679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.495679 (E_RNA) where: Base-Base interactions energy: -46.817 where: short stacking energy: -27.497 Base-Backbone interact. energy: 0.592 local terms energy: -97.271153 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: 5.961 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -155.417762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.417762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.417762 (E_RNA) where: Base-Base interactions energy: -73.018 where: short stacking energy: -35.669 Base-Backbone interact. energy: 1.002 local terms energy: -83.401689 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -466.742262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.742262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.742262 (E_RNA) where: Base-Base interactions energy: -308.056 where: short stacking energy: -139.976 Base-Backbone interact. energy: 0.412 local terms energy: -159.098050 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -443.819828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.819828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.819828 (E_RNA) where: Base-Base interactions energy: -290.601 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.035 local terms energy: -153.183732 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -393.033075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.033075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.033075 (E_RNA) where: Base-Base interactions energy: -257.553 where: short stacking energy: -104.853 Base-Backbone interact. energy: -0.296 local terms energy: -135.184297 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -34.573 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: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -391.174345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.174345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.174345 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.143 local terms energy: -129.409272 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -350.985898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.985898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.985898 (E_RNA) where: Base-Base interactions energy: -230.178 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.883 local terms energy: -119.925061 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -361.507870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.507870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.507870 (E_RNA) where: Base-Base interactions energy: -244.415 where: short stacking energy: -101.561 Base-Backbone interact. energy: -0.366 local terms energy: -116.727157 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -207.164778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.164778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.164778 (E_RNA) where: Base-Base interactions energy: -99.875 where: short stacking energy: -60.655 Base-Backbone interact. energy: 3.557 local terms energy: -110.846878 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -150.212154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.212154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.212154 (E_RNA) where: Base-Base interactions energy: -54.452 where: short stacking energy: -53.480 Base-Backbone interact. energy: -0.479 local terms energy: -95.280847 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -16.039 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: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -126.975935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.975935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.975935 (E_RNA) where: Base-Base interactions energy: -43.859 where: short stacking energy: -42.022 Base-Backbone interact. energy: 0.428 local terms energy: -83.544813 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -154.290029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.290029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.290029 (E_RNA) where: Base-Base interactions energy: -53.889 where: short stacking energy: -53.887 Base-Backbone interact. energy: -0.140 local terms energy: -100.260798 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -451.966170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.966170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.966170 (E_RNA) where: Base-Base interactions energy: -301.784 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.988 local terms energy: -149.194247 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -42.605 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -464.040457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.040457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.040457 (E_RNA) where: Base-Base interactions energy: -309.016 where: short stacking energy: -128.058 Base-Backbone interact. energy: -0.248 local terms energy: -154.776883 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -43.657 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -409.899975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.899975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.899975 (E_RNA) where: Base-Base interactions energy: -264.628 where: short stacking energy: -122.097 Base-Backbone interact. energy: -0.044 local terms energy: -145.227341 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.664 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -373.889538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.889538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.889538 (E_RNA) where: Base-Base interactions energy: -239.956 where: short stacking energy: -107.925 Base-Backbone interact. energy: -0.076 local terms energy: -133.857279 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -369.001439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.001439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.001439 (E_RNA) where: Base-Base interactions energy: -248.846 where: short stacking energy: -103.963 Base-Backbone interact. energy: 2.416 local terms energy: -122.571067 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -350.314962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.314962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.314962 (E_RNA) where: Base-Base interactions energy: -222.670 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.096 local terms energy: -127.548950 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -148.217061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.217061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.217061 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -47.831 Base-Backbone interact. energy: 1.294 local terms energy: -99.171764 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -15.638 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -166.657853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.657853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.657853 (E_RNA) where: Base-Base interactions energy: -94.343 where: short stacking energy: -57.586 Base-Backbone interact. energy: -0.929 local terms energy: -71.386200 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -135.721172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.721172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.721172 (E_RNA) where: Base-Base interactions energy: -39.833 where: short stacking energy: -38.756 Base-Backbone interact. energy: -0.661 local terms energy: -95.227328 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.595 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -129.006749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.006749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.006749 (E_RNA) where: Base-Base interactions energy: -51.152 where: short stacking energy: -33.340 Base-Backbone interact. energy: -0.297 local terms energy: -77.557197 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -458.879562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.879562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.879562 (E_RNA) where: Base-Base interactions energy: -299.086 where: short stacking energy: -136.090 Base-Backbone interact. energy: -0.027 local terms energy: -159.766572 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -464.485626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.485626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.485626 (E_RNA) where: Base-Base interactions energy: -312.955 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.518 local terms energy: -151.013137 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -45.553 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -408.977584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.977584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.977584 (E_RNA) where: Base-Base interactions energy: -264.480 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.342 local terms energy: -144.154906 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -407.859481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.859481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.859481 (E_RNA) where: Base-Base interactions energy: -264.113 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.287 local terms energy: -143.459477 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -365.232774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.232774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.232774 (E_RNA) where: Base-Base interactions energy: -232.961 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.070 local terms energy: -132.201816 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -26.531 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -323.077513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.077513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.077513 (E_RNA) where: Base-Base interactions energy: -207.602 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.092 local terms energy: -115.383708 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.002 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -150.061571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.061571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.061571 (E_RNA) where: Base-Base interactions energy: -51.749 where: short stacking energy: -51.165 Base-Backbone interact. energy: 0.288 local terms energy: -98.600150 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -7.707 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -147.895911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.895911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.895911 (E_RNA) where: Base-Base interactions energy: -51.934 where: short stacking energy: -46.585 Base-Backbone interact. energy: -0.451 local terms energy: -95.510716 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -2.897 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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -146.695307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.695307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.695307 (E_RNA) where: Base-Base interactions energy: -57.060 where: short stacking energy: -43.511 Base-Backbone interact. energy: -0.222 local terms energy: -89.413857 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -124.242330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.242330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.242330 (E_RNA) where: Base-Base interactions energy: -34.211 where: short stacking energy: -34.211 Base-Backbone interact. energy: 0.420 local terms energy: -90.451846 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -486.874409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.874409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.874409 (E_RNA) where: Base-Base interactions energy: -334.167 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.088 local terms energy: -152.619428 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -448.867289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.867289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.867289 (E_RNA) where: Base-Base interactions energy: -304.973 where: short stacking energy: -137.605 Base-Backbone interact. energy: -0.059 local terms energy: -143.835218 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -44.675 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -423.426684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.426684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.426684 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -132.371 Base-Backbone interact. energy: -1.921 local terms energy: -148.835302 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -404.536528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.536528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.536528 (E_RNA) where: Base-Base interactions energy: -265.081 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.250 local terms energy: -139.205338 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -343.204260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.204260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.204260 (E_RNA) where: Base-Base interactions energy: -217.822 where: short stacking energy: -89.723 Base-Backbone interact. energy: 1.944 local terms energy: -127.325573 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -344.663309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.663309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.663309 (E_RNA) where: Base-Base interactions energy: -226.734 where: short stacking energy: -91.329 Base-Backbone interact. energy: 5.380 local terms energy: -123.309421 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -30.800 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -169.821940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.821940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.821940 (E_RNA) where: Base-Base interactions energy: -63.521 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.344 local terms energy: -105.957445 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -15.822 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: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -139.101868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.101868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.101868 (E_RNA) where: Base-Base interactions energy: -50.306 where: short stacking energy: -38.118 Base-Backbone interact. energy: -0.502 local terms energy: -88.294186 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: 6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -139.551197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.551197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.551197 (E_RNA) where: Base-Base interactions energy: -48.716 where: short stacking energy: -36.886 Base-Backbone interact. energy: -0.738 local terms energy: -90.097632 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -137.822211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.822211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.822211 (E_RNA) where: Base-Base interactions energy: -63.195 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.742 local terms energy: -73.885234 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -7.598 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -477.690825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.690825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.690825 (E_RNA) where: Base-Base interactions energy: -330.000 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.065 local terms energy: -147.625138 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -440.520200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.520200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.520200 (E_RNA) where: Base-Base interactions energy: -299.225 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.005 local terms energy: -141.290864 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -45.083 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -409.576185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.576185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.576185 (E_RNA) where: Base-Base interactions energy: -273.105 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.215 local terms energy: -136.256180 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -359.656011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.656011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.656011 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -88.846 Base-Backbone interact. energy: -1.016 local terms energy: -124.117652 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -416.479453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.479453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.479453 (E_RNA) where: Base-Base interactions energy: -282.458 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.118 local terms energy: -133.902930 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -37.720 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -334.994772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.994772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.994772 (E_RNA) where: Base-Base interactions energy: -211.740 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.131 local terms energy: -123.123818 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -142.165796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.165796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.165796 (E_RNA) where: Base-Base interactions energy: -48.218 where: short stacking energy: -48.088 Base-Backbone interact. energy: 1.751 local terms energy: -95.698178 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -141.309987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.309987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.309987 (E_RNA) where: Base-Base interactions energy: -52.889 where: short stacking energy: -52.843 Base-Backbone interact. energy: -0.065 local terms energy: -88.355911 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -10.554 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: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -140.071888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.071888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.071888 (E_RNA) where: Base-Base interactions energy: -52.468 where: short stacking energy: -37.595 Base-Backbone interact. energy: 0.579 local terms energy: -88.183218 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -129.696460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.696460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.696460 (E_RNA) where: Base-Base interactions energy: -47.622 where: short stacking energy: -36.508 Base-Backbone interact. energy: 1.318 local terms energy: -83.392460 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -482.764809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.764809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.764809 (E_RNA) where: Base-Base interactions energy: -331.499 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.018 local terms energy: -151.248064 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -39.412 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -448.730018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.730018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.730018 (E_RNA) where: Base-Base interactions energy: -298.611 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.012 local terms energy: -150.107845 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -45.010 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -394.388681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.388681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.388681 (E_RNA) where: Base-Base interactions energy: -257.040 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.011 local terms energy: -137.336903 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -34.073 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: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -339.909679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.909679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.909679 (E_RNA) where: Base-Base interactions energy: -211.665 where: short stacking energy: -98.933 Base-Backbone interact. energy: -0.524 local terms energy: -127.720509 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -21.666 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: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -402.984202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.984202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.984202 (E_RNA) where: Base-Base interactions energy: -265.549 where: short stacking energy: -110.450 Base-Backbone interact. energy: 0.311 local terms energy: -137.746951 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -37.761 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -332.392740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.392740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.392740 (E_RNA) where: Base-Base interactions energy: -207.797 where: short stacking energy: -99.333 Base-Backbone interact. energy: 1.442 local terms energy: -126.037819 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -141.908180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.908180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.908180 (E_RNA) where: Base-Base interactions energy: -48.685 where: short stacking energy: -38.803 Base-Backbone interact. energy: 0.484 local terms energy: -93.707149 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -0.637 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -147.581411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.581411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.581411 (E_RNA) where: Base-Base interactions energy: -62.629 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.023 local terms energy: -84.929067 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: 1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -137.433630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.433630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.433630 (E_RNA) where: Base-Base interactions energy: -53.046 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.129 local terms energy: -84.258216 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -7.176 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: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -138.907347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.907347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.907347 (E_RNA) where: Base-Base interactions energy: -53.404 where: short stacking energy: -36.508 Base-Backbone interact. energy: 0.350 local terms energy: -85.852986 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -3.203 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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -480.949497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.949497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.949497 (E_RNA) where: Base-Base interactions energy: -329.416 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.060 local terms energy: -151.473267 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -457.107014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.107014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.107014 (E_RNA) where: Base-Base interactions energy: -306.372 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.608 local terms energy: -150.126928 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -397.999372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.999372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.999372 (E_RNA) where: Base-Base interactions energy: -251.565 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.496 local terms energy: -145.938360 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -395.202553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.202553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.202553 (E_RNA) where: Base-Base interactions energy: -263.100 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.193 local terms energy: -131.909188 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -345.356223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.356223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.356223 (E_RNA) where: Base-Base interactions energy: -223.565 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.555 local terms energy: -121.236555 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -256.206387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.206387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.206387 (E_RNA) where: Base-Base interactions energy: -146.516 where: short stacking energy: -75.579 Base-Backbone interact. energy: -0.613 local terms energy: -109.077397 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -138.721022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.721022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.721022 (E_RNA) where: Base-Base interactions energy: -43.404 where: short stacking energy: -32.253 Base-Backbone interact. energy: -0.217 local terms energy: -95.099919 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: 8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -162.608390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.608390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.608390 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -44.338 Base-Backbone interact. energy: -0.732 local terms energy: -94.296307 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -0.683 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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -134.810611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.810611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.810611 (E_RNA) where: Base-Base interactions energy: -48.093 where: short stacking energy: -43.790 Base-Backbone interact. energy: -1.457 local terms energy: -85.261027 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -20.434 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -128.008906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.008906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.008906 (E_RNA) where: Base-Base interactions energy: -40.959 where: short stacking energy: -40.959 Base-Backbone interact. energy: -0.185 local terms energy: -86.864529 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -480.243382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.243382 (E_RNA) where: Base-Base interactions energy: -321.199 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.285 local terms energy: -158.759667 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -459.894144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.894144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.894144 (E_RNA) where: Base-Base interactions energy: -300.501 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.140 local terms energy: -159.253521 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -46.832 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -401.883178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.883178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.883178 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -125.322 Base-Backbone interact. energy: -3.098 local terms energy: -141.141482 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -36.270 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -391.475421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.475421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.475421 (E_RNA) where: Base-Base interactions energy: -254.891 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.336 local terms energy: -136.248237 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -344.580799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.580799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.580799 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.025 local terms energy: -125.515374 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -226.034427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.034427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.034427 (E_RNA) where: Base-Base interactions energy: -119.181 where: short stacking energy: -66.787 Base-Backbone interact. energy: -1.436 local terms energy: -105.417970 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -12.263 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: 350 Temperature: 1.200000 Total energy: -163.992171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.992171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.992171 (E_RNA) where: Base-Base interactions energy: -65.826 where: short stacking energy: -60.152 Base-Backbone interact. energy: 0.247 local terms energy: -98.412834 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -130.265085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.265085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.265085 (E_RNA) where: Base-Base interactions energy: -45.785 where: short stacking energy: -41.536 Base-Backbone interact. energy: 0.884 local terms energy: -85.363989 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -2.103 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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -140.379665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.379665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.379665 (E_RNA) where: Base-Base interactions energy: -56.897 where: short stacking energy: -28.619 Base-Backbone interact. energy: 0.623 local terms energy: -84.105038 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -132.810531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.810531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.810531 (E_RNA) where: Base-Base interactions energy: -42.785 where: short stacking energy: -33.347 Base-Backbone interact. energy: 1.067 local terms energy: -91.093117 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -479.673873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.673873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.673873 (E_RNA) where: Base-Base interactions energy: -323.134 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.020 local terms energy: -156.520591 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -448.484002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.484002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.484002 (E_RNA) where: Base-Base interactions energy: -299.645 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.614 local terms energy: -148.224754 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -390.741396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.741396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.741396 (E_RNA) where: Base-Base interactions energy: -250.020 where: short stacking energy: -114.491 Base-Backbone interact. energy: -1.214 local terms energy: -139.506679 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -342.527536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.527536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.527536 (E_RNA) where: Base-Base interactions energy: -225.763 where: short stacking energy: -102.548 Base-Backbone interact. energy: 2.073 local terms energy: -118.837756 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -367.935734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.935734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.935734 (E_RNA) where: Base-Base interactions energy: -246.619 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.122 local terms energy: -121.194556 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -215.827021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.827021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.827021 (E_RNA) where: Base-Base interactions energy: -111.958 where: short stacking energy: -58.058 Base-Backbone interact. energy: -1.131 local terms energy: -102.737729 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -8.405 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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -152.936031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.936031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.936031 (E_RNA) where: Base-Base interactions energy: -58.203 where: short stacking energy: -52.544 Base-Backbone interact. energy: -0.700 local terms energy: -94.033201 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -153.972570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.972570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.972570 (E_RNA) where: Base-Base interactions energy: -63.358 where: short stacking energy: -41.109 Base-Backbone interact. energy: 0.284 local terms energy: -90.898161 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: 0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -133.956828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.956828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.956828 (E_RNA) where: Base-Base interactions energy: -53.154 where: short stacking energy: -47.156 Base-Backbone interact. energy: -0.606 local terms energy: -80.196805 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -119.295552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.295552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.295552 (E_RNA) where: Base-Base interactions energy: -42.964 where: short stacking energy: -24.766 Base-Backbone interact. energy: -0.568 local terms energy: -75.763367 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: 4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -478.172763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.172763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.172763 (E_RNA) where: Base-Base interactions energy: -328.875 where: short stacking energy: -139.095 Base-Backbone interact. energy: 0.229 local terms energy: -149.526262 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -447.492254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.492254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.492254 (E_RNA) where: Base-Base interactions energy: -298.694 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.003 local terms energy: -148.795297 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -44.745 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -388.794936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.794936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.794936 (E_RNA) where: Base-Base interactions energy: -263.743 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.103 local terms energy: -124.949459 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -26.828 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -350.692523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.692523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.692523 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -101.292 Base-Backbone interact. energy: 0.848 local terms energy: -132.246324 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -27.103 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -350.761174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.761174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.761174 (E_RNA) where: Base-Base interactions energy: -231.072 where: short stacking energy: -102.106 Base-Backbone interact. energy: -1.201 local terms energy: -118.488279 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -28.590 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -203.312360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.312360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.312360 (E_RNA) where: Base-Base interactions energy: -100.188 where: short stacking energy: -60.057 Base-Backbone interact. energy: 0.683 local terms energy: -103.807810 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -191.393922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.393922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.393922 (E_RNA) where: Base-Base interactions energy: -96.562 where: short stacking energy: -63.972 Base-Backbone interact. energy: 0.441 local terms energy: -95.272384 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -138.746947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.746947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.746947 (E_RNA) where: Base-Base interactions energy: -59.613 where: short stacking energy: -38.048 Base-Backbone interact. energy: 0.428 local terms energy: -79.562076 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: 3.780 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -142.840302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.840302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.840302 (E_RNA) where: Base-Base interactions energy: -61.039 where: short stacking energy: -40.829 Base-Backbone interact. energy: -0.403 local terms energy: -81.399150 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -9.487 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -129.183584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.183584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.183584 (E_RNA) where: Base-Base interactions energy: -42.594 where: short stacking energy: -38.138 Base-Backbone interact. energy: -0.512 local terms energy: -86.078447 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -491.721756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.721756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.721756 (E_RNA) where: Base-Base interactions energy: -325.656 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.009 local terms energy: -166.057416 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -433.753616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.753616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.753616 (E_RNA) where: Base-Base interactions energy: -281.736 where: short stacking energy: -131.135 Base-Backbone interact. energy: 0.049 local terms energy: -152.065993 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -383.957204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.957204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.957204 (E_RNA) where: Base-Base interactions energy: -261.466 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.172 local terms energy: -122.319071 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -27.303 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: 353 Temperature: 1.050000 Total energy: -375.948578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.948578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.948578 (E_RNA) where: Base-Base interactions energy: -235.618 where: short stacking energy: -110.104 Base-Backbone interact. energy: 0.196 local terms energy: -140.527057 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -34.047 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -372.371872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.371872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.371872 (E_RNA) where: Base-Base interactions energy: -250.979 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.107 local terms energy: -121.286114 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -217.861910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.861910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.861910 (E_RNA) where: Base-Base interactions energy: -122.629 where: short stacking energy: -56.044 Base-Backbone interact. energy: 0.007 local terms energy: -95.239829 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -165.445541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.445541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.445541 (E_RNA) where: Base-Base interactions energy: -71.720 where: short stacking energy: -44.819 Base-Backbone interact. energy: -1.278 local terms energy: -92.447618 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -8.794 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -153.586746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.586746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.586746 (E_RNA) where: Base-Base interactions energy: -62.783 where: short stacking energy: -50.233 Base-Backbone interact. energy: 0.411 local terms energy: -91.214959 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -2.607 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -125.022951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.022951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.022951 (E_RNA) where: Base-Base interactions energy: -47.257 where: short stacking energy: -26.654 Base-Backbone interact. energy: -0.380 local terms energy: -77.386340 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -5.769 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -122.879732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.879732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.879732 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -34.641 Base-Backbone interact. energy: 1.869 local terms energy: -81.289433 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: 4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -486.201998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.201998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.201998 (E_RNA) where: Base-Base interactions energy: -328.038 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.002 local terms energy: -158.162760 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -430.704952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.704952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.704952 (E_RNA) where: Base-Base interactions energy: -291.952 where: short stacking energy: -122.790 Base-Backbone interact. energy: 2.157 local terms energy: -140.910059 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.841 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -405.693449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.693449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.693449 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.693 local terms energy: -138.219009 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.412 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -364.048148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.048148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.048148 (E_RNA) where: Base-Base interactions energy: -234.244 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.400 local terms energy: -129.404507 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -355.933345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.933345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.933345 (E_RNA) where: Base-Base interactions energy: -237.562 where: short stacking energy: -106.505 Base-Backbone interact. energy: -0.097 local terms energy: -118.274678 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -25.986 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: 354 Temperature: 1.150000 Total energy: -234.547452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.547452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.547452 (E_RNA) where: Base-Base interactions energy: -128.063 where: short stacking energy: -65.646 Base-Backbone interact. energy: -0.713 local terms energy: -105.770835 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -15.098 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -157.255300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.255300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.255300 (E_RNA) where: Base-Base interactions energy: -63.706 where: short stacking energy: -36.020 Base-Backbone interact. energy: -0.640 local terms energy: -92.909030 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -148.787209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.787209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.787209 (E_RNA) where: Base-Base interactions energy: -61.916 where: short stacking energy: -51.274 Base-Backbone interact. energy: -0.761 local terms energy: -86.110500 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.204 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -143.737683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.737683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.737683 (E_RNA) where: Base-Base interactions energy: -62.922 where: short stacking energy: -38.121 Base-Backbone interact. energy: -0.284 local terms energy: -80.531554 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -143.247338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.247338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.247338 (E_RNA) where: Base-Base interactions energy: -55.215 where: short stacking energy: -49.457 Base-Backbone interact. energy: 1.182 local terms energy: -89.214078 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -11.430 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -492.199577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.199577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.199577 (E_RNA) where: Base-Base interactions energy: -325.634 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.506 local terms energy: -166.059871 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -44.896 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -432.305702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.305702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.305702 (E_RNA) where: Base-Base interactions energy: -278.418 where: short stacking energy: -120.982 Base-Backbone interact. energy: -2.428 local terms energy: -151.459921 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -41.435 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -440.217844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.217844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.217844 (E_RNA) where: Base-Base interactions energy: -289.657 where: short stacking energy: -129.213 Base-Backbone interact. energy: -1.198 local terms energy: -149.363181 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -375.025122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.025122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.025122 (E_RNA) where: Base-Base interactions energy: -239.596 where: short stacking energy: -94.264 Base-Backbone interact. energy: 1.158 local terms energy: -136.586416 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -29.637 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -361.225253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.225253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.225253 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.160 local terms energy: -127.249783 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -232.437932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.437932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.437932 (E_RNA) where: Base-Base interactions energy: -110.971 where: short stacking energy: -55.255 Base-Backbone interact. energy: 1.517 local terms energy: -122.983783 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -197.981499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.981499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.981499 (E_RNA) where: Base-Base interactions energy: -117.384 where: short stacking energy: -65.335 Base-Backbone interact. energy: 1.952 local terms energy: -82.548811 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -163.432889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.432889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.432889 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -35.932 Base-Backbone interact. energy: -0.557 local terms energy: -91.439242 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -131.122801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.122801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.122801 (E_RNA) where: Base-Base interactions energy: -38.288 where: short stacking energy: -36.663 Base-Backbone interact. energy: -0.391 local terms energy: -92.443944 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: 6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -130.867706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.867706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.867706 (E_RNA) where: Base-Base interactions energy: -46.676 where: short stacking energy: -46.538 Base-Backbone interact. energy: -0.566 local terms energy: -83.625444 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -8.967 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -472.342463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.342463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.342463 (E_RNA) where: Base-Base interactions energy: -317.987 where: short stacking energy: -141.097 Base-Backbone interact. energy: -1.059 local terms energy: -153.296986 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -435.740286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.740286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.740286 (E_RNA) where: Base-Base interactions energy: -299.484 where: short stacking energy: -119.010 Base-Backbone interact. energy: -2.336 local terms energy: -133.921103 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -40.116 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: 356 Temperature: 1.000000 Total energy: -439.521394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.521394 (E_RNA) where: Base-Base interactions energy: -291.989 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.209 local terms energy: -147.323551 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -44.917 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -373.215015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.215015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.215015 (E_RNA) where: Base-Base interactions energy: -240.562 where: short stacking energy: -99.854 Base-Backbone interact. energy: -0.135 local terms energy: -132.518260 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -373.036812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.036812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.036812 (E_RNA) where: Base-Base interactions energy: -243.093 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.483 local terms energy: -129.460810 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -33.519 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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -219.905550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.905550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.905550 (E_RNA) where: Base-Base interactions energy: -116.288 where: short stacking energy: -62.238 Base-Backbone interact. energy: -0.030 local terms energy: -103.587762 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -152.881856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.881856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.881856 (E_RNA) where: Base-Base interactions energy: -63.528 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.869 local terms energy: -88.484624 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -146.133327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.133327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.133327 (E_RNA) where: Base-Base interactions energy: -69.478 where: short stacking energy: -34.485 Base-Backbone interact. energy: -1.721 local terms energy: -74.933972 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -15.123 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -141.338061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.338061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.338061 (E_RNA) where: Base-Base interactions energy: -56.323 where: short stacking energy: -40.817 Base-Backbone interact. energy: -0.470 local terms energy: -84.544581 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: 3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -125.316015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.316015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.316015 (E_RNA) where: Base-Base interactions energy: -37.524 where: short stacking energy: -32.456 Base-Backbone interact. energy: 0.011 local terms energy: -87.802738 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -17.446 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -477.927156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.927156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.927156 (E_RNA) where: Base-Base interactions energy: -319.568 where: short stacking energy: -142.961 Base-Backbone interact. energy: -0.002 local terms energy: -158.357535 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -433.678993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.678993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.678993 (E_RNA) where: Base-Base interactions energy: -284.194 where: short stacking energy: -117.377 Base-Backbone interact. energy: 0.486 local terms energy: -149.971602 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -34.521 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: 357 Temperature: 1.000000 Total energy: -437.247691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.247691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.247691 (E_RNA) where: Base-Base interactions energy: -289.294 where: short stacking energy: -134.682 Base-Backbone interact. energy: 2.048 local terms energy: -150.001929 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -45.405 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -368.498917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.498917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.498917 (E_RNA) where: Base-Base interactions energy: -235.984 where: short stacking energy: -110.092 Base-Backbone interact. energy: -0.122 local terms energy: -132.392452 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -374.420960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.420960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.420960 (E_RNA) where: Base-Base interactions energy: -248.892 where: short stacking energy: -97.458 Base-Backbone interact. energy: -0.633 local terms energy: -124.896112 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -195.801664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.801664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.801664 (E_RNA) where: Base-Base interactions energy: -96.627 where: short stacking energy: -66.646 Base-Backbone interact. energy: 2.790 local terms energy: -101.964946 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -215.240991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.240991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.240991 (E_RNA) where: Base-Base interactions energy: -112.575 where: short stacking energy: -49.550 Base-Backbone interact. energy: -0.187 local terms energy: -102.478933 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -18.272 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -139.109918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.109918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.109918 (E_RNA) where: Base-Base interactions energy: -45.276 where: short stacking energy: -35.568 Base-Backbone interact. energy: -0.418 local terms energy: -93.415472 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -19.531 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -155.903207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.903207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.903207 (E_RNA) where: Base-Base interactions energy: -77.191 where: short stacking energy: -43.388 Base-Backbone interact. energy: 2.140 local terms energy: -80.852222 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -121.144879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.144879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.144879 (E_RNA) where: Base-Base interactions energy: -45.125 where: short stacking energy: -33.701 Base-Backbone interact. energy: 0.118 local terms energy: -76.137699 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: 5.834 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -472.097574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.097574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.097574 (E_RNA) where: Base-Base interactions energy: -315.914 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.721 local terms energy: -155.463245 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -421.299317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.299317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.299317 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.140 local terms energy: -146.193615 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -445.991284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.991284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.991284 (E_RNA) where: Base-Base interactions energy: -294.786 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.672 local terms energy: -150.533083 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -355.656943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.656943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.656943 (E_RNA) where: Base-Base interactions energy: -228.537 where: short stacking energy: -101.852 Base-Backbone interact. energy: 2.132 local terms energy: -129.252055 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -372.858767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.858767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.858767 (E_RNA) where: Base-Base interactions energy: -244.970 where: short stacking energy: -102.242 Base-Backbone interact. energy: -0.883 local terms energy: -127.005442 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -182.261687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.261687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.261687 (E_RNA) where: Base-Base interactions energy: -82.968 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.721 local terms energy: -98.572878 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -195.598450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.598450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.598450 (E_RNA) where: Base-Base interactions energy: -86.793 where: short stacking energy: -49.126 Base-Backbone interact. energy: -0.575 local terms energy: -108.230319 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -148.887866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.887866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.887866 (E_RNA) where: Base-Base interactions energy: -57.497 where: short stacking energy: -41.584 Base-Backbone interact. energy: -0.302 local terms energy: -91.089098 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -13.287 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: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -141.599643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.599643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.599643 (E_RNA) where: Base-Base interactions energy: -59.537 where: short stacking energy: -36.959 Base-Backbone interact. energy: -0.262 local terms energy: -81.800656 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: 2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -128.166895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.166895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.166895 (E_RNA) where: Base-Base interactions energy: -50.875 where: short stacking energy: -26.690 Base-Backbone interact. energy: -0.802 local terms energy: -76.490081 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: 10.927 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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -479.609186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.609186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.609186 (E_RNA) where: Base-Base interactions energy: -323.605 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.001 local terms energy: -156.003193 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -439.685850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.685850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.685850 (E_RNA) where: Base-Base interactions energy: -283.025 where: short stacking energy: -123.159 Base-Backbone interact. energy: -0.922 local terms energy: -155.739425 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -42.263 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -403.342756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.342756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.342756 (E_RNA) where: Base-Base interactions energy: -273.238 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.401 local terms energy: -129.703460 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -35.049 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -395.782500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.782500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.782500 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -114.018 Base-Backbone interact. energy: -0.112 local terms energy: -132.419299 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -33.131 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -327.404603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.404603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.404603 (E_RNA) where: Base-Base interactions energy: -204.009 where: short stacking energy: -90.425 Base-Backbone interact. energy: 0.021 local terms energy: -123.416270 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -225.683839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.683839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.683839 (E_RNA) where: Base-Base interactions energy: -117.017 where: short stacking energy: -61.857 Base-Backbone interact. energy: -0.118 local terms energy: -108.547867 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -185.189229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.189229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.189229 (E_RNA) where: Base-Base interactions energy: -84.968 where: short stacking energy: -53.514 Base-Backbone interact. energy: -1.541 local terms energy: -98.681079 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -152.709288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.709288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.709288 (E_RNA) where: Base-Base interactions energy: -62.421 where: short stacking energy: -36.220 Base-Backbone interact. energy: -0.421 local terms energy: -89.866817 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -6.643 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -135.937767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.937767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.937767 (E_RNA) where: Base-Base interactions energy: -49.184 where: short stacking energy: -36.421 Base-Backbone interact. energy: 0.566 local terms energy: -87.319704 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -2.494 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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -127.467868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.467868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.467868 (E_RNA) where: Base-Base interactions energy: -48.558 where: short stacking energy: -21.547 Base-Backbone interact. energy: -0.129 local terms energy: -78.780760 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: 5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -447.707888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.707888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.707888 (E_RNA) where: Base-Base interactions energy: -289.065 where: short stacking energy: -131.473 Base-Backbone interact. energy: 0.959 local terms energy: -159.602040 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -44.525 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -467.195110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.195110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.195110 (E_RNA) where: Base-Base interactions energy: -304.531 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.237 local terms energy: -162.427863 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -422.389806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.389806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.389806 (E_RNA) where: Base-Base interactions energy: -280.898 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.079 local terms energy: -141.412959 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -377.518035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.518035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.518035 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.207 local terms energy: -133.893035 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -31.723 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -343.003281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.003281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.003281 (E_RNA) where: Base-Base interactions energy: -220.258 where: short stacking energy: -101.326 Base-Backbone interact. energy: 0.147 local terms energy: -122.892668 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -31.258 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -228.257332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.257332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.257332 (E_RNA) where: Base-Base interactions energy: -123.642 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.261 local terms energy: -104.354037 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -259.132118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.132118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.132118 (E_RNA) where: Base-Base interactions energy: -155.413 where: short stacking energy: -75.844 Base-Backbone interact. energy: 1.186 local terms energy: -104.904761 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -9.225 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -150.175773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.175773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.175773 (E_RNA) where: Base-Base interactions energy: -69.010 where: short stacking energy: -55.617 Base-Backbone interact. energy: -0.982 local terms energy: -80.183402 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -12.578 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -132.405754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.405754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.405754 (E_RNA) where: Base-Base interactions energy: -55.875 where: short stacking energy: -43.349 Base-Backbone interact. energy: 0.148 local terms energy: -76.678095 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: 3.950 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -142.140635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.140635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.140635 (E_RNA) where: Base-Base interactions energy: -50.031 where: short stacking energy: -38.426 Base-Backbone interact. energy: 0.474 local terms energy: -92.583415 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: 0.802 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -459.811449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.811449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.811449 (E_RNA) where: Base-Base interactions energy: -310.397 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.001 local terms energy: -149.413951 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -471.252748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.252748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.252748 (E_RNA) where: Base-Base interactions energy: -326.324 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.004 local terms energy: -144.924253 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -408.033971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.033971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.033971 (E_RNA) where: Base-Base interactions energy: -276.035 where: short stacking energy: -118.339 Base-Backbone interact. energy: 1.058 local terms energy: -133.057674 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -395.353329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.353329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.353329 (E_RNA) where: Base-Base interactions energy: -255.259 where: short stacking energy: -101.640 Base-Backbone interact. energy: -1.824 local terms energy: -138.271033 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -371.193006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.193006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.193006 (E_RNA) where: Base-Base interactions energy: -241.044 where: short stacking energy: -101.736 Base-Backbone interact. energy: -0.450 local terms energy: -129.698959 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -29.354 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -289.504969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.504969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.504969 (E_RNA) where: Base-Base interactions energy: -172.479 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.592 local terms energy: -116.433235 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -225.879198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.879198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.879198 (E_RNA) where: Base-Base interactions energy: -113.504 where: short stacking energy: -61.542 Base-Backbone interact. energy: -0.245 local terms energy: -112.130404 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -17.231 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: 361 Temperature: 1.250000 Total energy: -141.900426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.900426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.900426 (E_RNA) where: Base-Base interactions energy: -51.630 where: short stacking energy: -44.112 Base-Backbone interact. energy: 0.863 local terms energy: -91.133079 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -146.141398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.141398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.141398 (E_RNA) where: Base-Base interactions energy: -65.316 where: short stacking energy: -44.487 Base-Backbone interact. energy: -0.390 local terms energy: -80.435084 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -5.394 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -136.586931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.586931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.586931 (E_RNA) where: Base-Base interactions energy: -54.612 where: short stacking energy: -42.106 Base-Backbone interact. energy: -1.079 local terms energy: -80.895816 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -3.255 tors. eta vs tors. theta energy: -5.271 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -482.059183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.059183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.059183 (E_RNA) where: Base-Base interactions energy: -328.006 where: short stacking energy: -148.836 Base-Backbone interact. energy: 0.463 local terms energy: -154.516348 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -449.192438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.192438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.192438 (E_RNA) where: Base-Base interactions energy: -298.291 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.328 local terms energy: -150.573277 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -45.222 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -416.515686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.515686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.515686 (E_RNA) where: Base-Base interactions energy: -282.755 where: short stacking energy: -125.470 Base-Backbone interact. energy: 0.550 local terms energy: -134.310936 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -386.645443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.645443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.645443 (E_RNA) where: Base-Base interactions energy: -257.530 where: short stacking energy: -103.103 Base-Backbone interact. energy: 1.359 local terms energy: -130.474677 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -360.222310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.222310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.222310 (E_RNA) where: Base-Base interactions energy: -229.141 where: short stacking energy: -95.235 Base-Backbone interact. energy: -0.781 local terms energy: -130.300670 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -265.114705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.114705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.114705 (E_RNA) where: Base-Base interactions energy: -161.080 where: short stacking energy: -63.356 Base-Backbone interact. energy: -1.019 local terms energy: -103.015573 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -222.480646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.480646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.480646 (E_RNA) where: Base-Base interactions energy: -110.238 where: short stacking energy: -62.827 Base-Backbone interact. energy: 0.106 local terms energy: -112.348633 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -9.471 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -159.573235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.573235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.573235 (E_RNA) where: Base-Base interactions energy: -64.059 where: short stacking energy: -47.528 Base-Backbone interact. energy: 0.452 local terms energy: -95.965905 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -138.532379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.532379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.532379 (E_RNA) where: Base-Base interactions energy: -59.789 where: short stacking energy: -53.088 Base-Backbone interact. energy: -0.091 local terms energy: -78.652139 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: 5.625 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -133.219535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.219535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.219535 (E_RNA) where: Base-Base interactions energy: -45.546 where: short stacking energy: -42.381 Base-Backbone interact. energy: -0.832 local terms energy: -86.841533 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -11.504 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: 363 Temperature: 0.900000 Total energy: -482.529419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.529419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.529419 (E_RNA) where: Base-Base interactions energy: -330.813 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.018 local terms energy: -151.698847 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -435.261232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.261232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.261232 (E_RNA) where: Base-Base interactions energy: -283.743 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.546 local terms energy: -150.971967 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -399.833745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.833745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.833745 (E_RNA) where: Base-Base interactions energy: -273.000 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.989 local terms energy: -125.845063 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -395.242401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.242401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.242401 (E_RNA) where: Base-Base interactions energy: -262.259 where: short stacking energy: -107.369 Base-Backbone interact. energy: 0.088 local terms energy: -133.070969 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -376.851079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.851079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.851079 (E_RNA) where: Base-Base interactions energy: -259.391 where: short stacking energy: -99.748 Base-Backbone interact. energy: 0.329 local terms energy: -117.789243 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -219.089171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.089171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.089171 (E_RNA) where: Base-Base interactions energy: -122.766 where: short stacking energy: -65.726 Base-Backbone interact. energy: -0.594 local terms energy: -95.729166 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -269.504406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.504406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.504406 (E_RNA) where: Base-Base interactions energy: -163.446 where: short stacking energy: -80.722 Base-Backbone interact. energy: -0.117 local terms energy: -105.940804 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -154.440169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.440169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.440169 (E_RNA) where: Base-Base interactions energy: -51.232 where: short stacking energy: -48.431 Base-Backbone interact. energy: -0.177 local terms energy: -103.030896 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -147.085440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.085440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.085440 (E_RNA) where: Base-Base interactions energy: -62.182 where: short stacking energy: -46.487 Base-Backbone interact. energy: -0.614 local terms energy: -84.289391 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -4.445 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -123.590909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.590909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.590909 (E_RNA) where: Base-Base interactions energy: -42.701 where: short stacking energy: -22.563 Base-Backbone interact. energy: -0.882 local terms energy: -80.007532 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: 5.152 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -456.219180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.219180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.219180 (E_RNA) where: Base-Base interactions energy: -300.203 where: short stacking energy: -132.895 Base-Backbone interact. energy: -1.308 local terms energy: -154.708297 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -475.452478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.452478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.452478 (E_RNA) where: Base-Base interactions energy: -327.117 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.004 local terms energy: -148.330819 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -400.901076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.901076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.901076 (E_RNA) where: Base-Base interactions energy: -263.753 where: short stacking energy: -111.450 Base-Backbone interact. energy: -0.255 local terms energy: -136.893884 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -399.056043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.056043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.056043 (E_RNA) where: Base-Base interactions energy: -269.500 where: short stacking energy: -115.741 Base-Backbone interact. energy: -1.861 local terms energy: -127.695081 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -367.961628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.961628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.961628 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -99.286 Base-Backbone interact. energy: 2.116 local terms energy: -129.680158 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -242.488723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.488723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.488723 (E_RNA) where: Base-Base interactions energy: -132.293 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.558 local terms energy: -109.638061 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -188.388625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.388625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.388625 (E_RNA) where: Base-Base interactions energy: -99.311 where: short stacking energy: -49.529 Base-Backbone interact. energy: -0.602 local terms energy: -88.475932 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: 0.347 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -147.292734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.292734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.292734 (E_RNA) where: Base-Base interactions energy: -53.672 where: short stacking energy: -50.406 Base-Backbone interact. energy: -1.460 local terms energy: -92.160327 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -154.441190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.441190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.441190 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -53.045 Base-Backbone interact. energy: -1.051 local terms energy: -99.526485 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -8.645 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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -141.556357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.556357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.556357 (E_RNA) where: Base-Base interactions energy: -48.146 where: short stacking energy: -47.534 Base-Backbone interact. energy: -0.607 local terms energy: -92.803249 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -454.881285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.881285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.881285 (E_RNA) where: Base-Base interactions energy: -298.202 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.878 local terms energy: -155.800664 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -469.069324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.069324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.069324 (E_RNA) where: Base-Base interactions energy: -321.654 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.123 local terms energy: -147.291787 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -41.018 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -404.848117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.848117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.848117 (E_RNA) where: Base-Base interactions energy: -267.377 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.035 local terms energy: -137.436631 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -375.023292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.023292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.023292 (E_RNA) where: Base-Base interactions energy: -244.817 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.701 local terms energy: -129.505371 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -390.358137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.358137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.358137 (E_RNA) where: Base-Base interactions energy: -272.195 where: short stacking energy: -104.371 Base-Backbone interact. energy: 2.104 local terms energy: -120.267781 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -31.853 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: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -237.132076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.132076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.132076 (E_RNA) where: Base-Base interactions energy: -131.542 where: short stacking energy: -85.681 Base-Backbone interact. energy: -0.780 local terms energy: -104.809655 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -172.547244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.547244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.547244 (E_RNA) where: Base-Base interactions energy: -79.719 where: short stacking energy: -35.525 Base-Backbone interact. energy: -0.546 local terms energy: -92.282414 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -5.868 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -165.875187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.875187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.875187 (E_RNA) where: Base-Base interactions energy: -74.187 where: short stacking energy: -49.959 Base-Backbone interact. energy: -1.077 local terms energy: -90.610925 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -7.353 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: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -126.801576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.801576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.801576 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -40.968 Base-Backbone interact. energy: -0.201 local terms energy: -85.632095 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: 1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -137.327941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.327941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.327941 (E_RNA) where: Base-Base interactions energy: -54.379 where: short stacking energy: -32.110 Base-Backbone interact. energy: -0.386 local terms energy: -82.562524 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -8.229 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: 366 Temperature: 0.900000 Total energy: -478.673687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.673687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.673687 (E_RNA) where: Base-Base interactions energy: -324.496 where: short stacking energy: -139.398 Base-Backbone interact. energy: 1.557 local terms energy: -155.734439 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -44.571 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: 366 Temperature: 0.950000 Total energy: -439.902875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.902875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.902875 (E_RNA) where: Base-Base interactions energy: -288.875 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.103 local terms energy: -150.924278 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -47.959 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: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -417.523049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.523049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.523049 (E_RNA) where: Base-Base interactions energy: -278.956 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.103 local terms energy: -138.464495 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -352.957051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.957051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.957051 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -91.270 Base-Backbone interact. energy: -0.717 local terms energy: -122.398442 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -19.905 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -379.038601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.038601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.038601 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.708 local terms energy: -117.305578 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -31.205 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: 366 Temperature: 1.150000 Total energy: -237.444468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.444468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.444468 (E_RNA) where: Base-Base interactions energy: -128.034 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.250 local terms energy: -109.160017 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -17.260 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -151.411730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.411730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.411730 (E_RNA) where: Base-Base interactions energy: -71.454 where: short stacking energy: -44.234 Base-Backbone interact. energy: -0.496 local terms energy: -79.461705 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -11.812 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -148.684833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.684833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.684833 (E_RNA) where: Base-Base interactions energy: -61.965 where: short stacking energy: -57.599 Base-Backbone interact. energy: -0.569 local terms energy: -86.151065 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -15.026 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -137.664111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.664111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.664111 (E_RNA) where: Base-Base interactions energy: -40.546 where: short stacking energy: -31.676 Base-Backbone interact. energy: 0.508 local terms energy: -97.626244 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.278 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -132.594900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.594900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.594900 (E_RNA) where: Base-Base interactions energy: -42.356 where: short stacking energy: -37.348 Base-Backbone interact. energy: -0.412 local terms energy: -89.827666 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -486.218032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.218032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.218032 (E_RNA) where: Base-Base interactions energy: -326.284 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.171 local terms energy: -159.762929 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -449.386814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.386814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.386814 (E_RNA) where: Base-Base interactions energy: -298.021 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.894 local terms energy: -150.471420 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -393.507528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.507528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.507528 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -113.304 Base-Backbone interact. energy: 1.534 local terms energy: -134.378697 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -399.727676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.727676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.727676 (E_RNA) where: Base-Base interactions energy: -272.277 where: short stacking energy: -101.240 Base-Backbone interact. energy: 0.007 local terms energy: -127.457651 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -333.600865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.600865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.600865 (E_RNA) where: Base-Base interactions energy: -201.426 where: short stacking energy: -89.042 Base-Backbone interact. energy: -1.248 local terms energy: -130.926378 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -26.210 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -231.950311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.950311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.950311 (E_RNA) where: Base-Base interactions energy: -122.865 where: short stacking energy: -53.903 Base-Backbone interact. energy: -0.966 local terms energy: -108.119753 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -166.564783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.564783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.564783 (E_RNA) where: Base-Base interactions energy: -66.615 where: short stacking energy: -43.742 Base-Backbone interact. energy: -0.121 local terms energy: -99.828585 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: 5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -139.615369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.615369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.615369 (E_RNA) where: Base-Base interactions energy: -53.848 where: short stacking energy: -31.550 Base-Backbone interact. energy: -1.481 local terms energy: -84.286069 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -202.778864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.778864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.778864 (E_RNA) where: Base-Base interactions energy: -105.156 where: short stacking energy: -50.382 Base-Backbone interact. energy: -0.151 local terms energy: -97.471119 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -132.550044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.550044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.550044 (E_RNA) where: Base-Base interactions energy: -45.567 where: short stacking energy: -33.286 Base-Backbone interact. energy: -0.082 local terms energy: -86.900933 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -15.682 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -482.822597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.822597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.822597 (E_RNA) where: Base-Base interactions energy: -327.270 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.016 local terms energy: -155.536586 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -434.645714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.645714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.645714 (E_RNA) where: Base-Base interactions energy: -289.785 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.842 local terms energy: -144.018649 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -415.243752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.243752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.243752 (E_RNA) where: Base-Base interactions energy: -277.682 where: short stacking energy: -124.218 Base-Backbone interact. energy: -0.218 local terms energy: -137.343524 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -388.646858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.646858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.646858 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -110.226 Base-Backbone interact. energy: 0.308 local terms energy: -137.437395 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -33.653 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -337.929038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.929038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.929038 (E_RNA) where: Base-Base interactions energy: -218.914 where: short stacking energy: -99.227 Base-Backbone interact. energy: -0.135 local terms energy: -118.879800 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -199.249181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.249181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.249181 (E_RNA) where: Base-Base interactions energy: -103.587 where: short stacking energy: -48.024 Base-Backbone interact. energy: -0.699 local terms energy: -94.962851 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -15.683 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: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -141.543390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.543390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.543390 (E_RNA) where: Base-Base interactions energy: -54.356 where: short stacking energy: -48.834 Base-Backbone interact. energy: -0.091 local terms energy: -87.096302 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -141.308263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.308263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.308263 (E_RNA) where: Base-Base interactions energy: -56.671 where: short stacking energy: -27.313 Base-Backbone interact. energy: 0.607 local terms energy: -85.244259 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: 3.070 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -208.118440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.118440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.118440 (E_RNA) where: Base-Base interactions energy: -118.610 where: short stacking energy: -54.765 Base-Backbone interact. energy: -0.321 local terms energy: -89.186843 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -135.395253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.395253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.395253 (E_RNA) where: Base-Base interactions energy: -49.830 where: short stacking energy: -44.042 Base-Backbone interact. energy: 1.949 local terms energy: -87.513618 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -478.762217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.762217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.762217 (E_RNA) where: Base-Base interactions energy: -323.393 where: short stacking energy: -134.552 Base-Backbone interact. energy: -0.219 local terms energy: -155.150222 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -406.371075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.371075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.371075 (E_RNA) where: Base-Base interactions energy: -269.622 where: short stacking energy: -112.484 Base-Backbone interact. energy: 2.420 local terms energy: -139.169298 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -426.304714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.304714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.304714 (E_RNA) where: Base-Base interactions energy: -287.271 where: short stacking energy: -122.277 Base-Backbone interact. energy: -0.210 local terms energy: -138.823515 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -377.222026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.222026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.222026 (E_RNA) where: Base-Base interactions energy: -256.203 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.114 local terms energy: -120.904705 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -365.723674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.723674 (E_RNA) where: Base-Base interactions energy: -239.596 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.548 local terms energy: -125.580566 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -262.526824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.526824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.526824 (E_RNA) where: Base-Base interactions energy: -147.552 where: short stacking energy: -69.369 Base-Backbone interact. energy: 0.354 local terms energy: -115.329262 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -156.905096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.905096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.905096 (E_RNA) where: Base-Base interactions energy: -75.204 where: short stacking energy: -54.233 Base-Backbone interact. energy: 1.600 local terms energy: -83.300694 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -17.806 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: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -225.600942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.600942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.600942 (E_RNA) where: Base-Base interactions energy: -117.455 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.187 local terms energy: -107.959495 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -13.462 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -132.283449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.283449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.283449 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -33.423 Base-Backbone interact. energy: -0.338 local terms energy: -71.598424 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -159.186604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.186604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.186604 (E_RNA) where: Base-Base interactions energy: -79.676 where: short stacking energy: -42.121 Base-Backbone interact. energy: 2.533 local terms energy: -82.043546 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -12.530 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -484.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.705081 (E_RNA) where: Base-Base interactions energy: -332.175 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.336 local terms energy: -152.194703 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -414.181901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.181901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.181901 (E_RNA) where: Base-Base interactions energy: -262.561 where: short stacking energy: -126.333 Base-Backbone interact. energy: 0.230 local terms energy: -151.850997 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -37.819 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -430.127574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.127574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.127574 (E_RNA) where: Base-Base interactions energy: -291.583 where: short stacking energy: -134.456 Base-Backbone interact. energy: 1.560 local terms energy: -140.104235 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -403.442751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.442751 (E_RNA) where: Base-Base interactions energy: -274.542 where: short stacking energy: -127.620 Base-Backbone interact. energy: -0.008 local terms energy: -128.893012 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.319 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -405.657448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.657448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.657448 (E_RNA) where: Base-Base interactions energy: -264.276 where: short stacking energy: -112.267 Base-Backbone interact. energy: -1.384 local terms energy: -139.997831 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -33.509 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -291.732377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.732377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.732377 (E_RNA) where: Base-Base interactions energy: -178.309 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.720 local terms energy: -112.702848 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -224.146770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.146770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.146770 (E_RNA) where: Base-Base interactions energy: -135.135 where: short stacking energy: -71.990 Base-Backbone interact. energy: -0.358 local terms energy: -88.653289 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -160.576857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.576857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.576857 (E_RNA) where: Base-Base interactions energy: -70.998 where: short stacking energy: -44.086 Base-Backbone interact. energy: 0.622 local terms energy: -90.200926 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -132.669886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.669886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.669886 (E_RNA) where: Base-Base interactions energy: -41.063 where: short stacking energy: -29.413 Base-Backbone interact. energy: -0.913 local terms energy: -90.693722 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -116.717800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.717800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.717800 (E_RNA) where: Base-Base interactions energy: -37.917 where: short stacking energy: -35.457 Base-Backbone interact. energy: 0.398 local terms energy: -79.198497 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: 3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -474.621718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.621718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.621718 (E_RNA) where: Base-Base interactions energy: -331.247 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.213 local terms energy: -143.161977 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -439.700017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.700017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.700017 (E_RNA) where: Base-Base interactions energy: -290.750 where: short stacking energy: -137.056 Base-Backbone interact. energy: 0.008 local terms energy: -148.957793 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -42.826 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -414.791120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.791120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.791120 (E_RNA) where: Base-Base interactions energy: -268.158 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.024 local terms energy: -146.609176 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -405.293551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.293551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.293551 (E_RNA) where: Base-Base interactions energy: -274.093 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.878 local terms energy: -130.321822 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -34.940 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -366.598912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.598912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.598912 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -99.524 Base-Backbone interact. energy: -1.529 local terms energy: -129.843028 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -284.427792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.427792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.427792 (E_RNA) where: Base-Base interactions energy: -158.057 where: short stacking energy: -78.610 Base-Backbone interact. energy: -0.129 local terms energy: -126.242019 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -219.215252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.215252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.215252 (E_RNA) where: Base-Base interactions energy: -110.282 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.112 local terms energy: -108.821279 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -20.695 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -167.632937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.632937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.632937 (E_RNA) where: Base-Base interactions energy: -77.785 where: short stacking energy: -48.871 Base-Backbone interact. energy: -1.479 local terms energy: -88.367988 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -136.900051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.900051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.900051 (E_RNA) where: Base-Base interactions energy: -39.485 where: short stacking energy: -34.490 Base-Backbone interact. energy: -0.709 local terms energy: -96.706301 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -3.390 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -136.152190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.152190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.152190 (E_RNA) where: Base-Base interactions energy: -40.317 where: short stacking energy: -33.503 Base-Backbone interact. energy: 0.517 local terms energy: -96.352972 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -16.222 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -486.798965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.798965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.798965 (E_RNA) where: Base-Base interactions energy: -331.085 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.032 local terms energy: -155.681797 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -437.849119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.849119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.849119 (E_RNA) where: Base-Base interactions energy: -284.965 where: short stacking energy: -129.614 Base-Backbone interact. energy: -0.052 local terms energy: -152.832173 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -414.926459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.926459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.926459 (E_RNA) where: Base-Base interactions energy: -273.498 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.305 local terms energy: -141.124124 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -380.810535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.810535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.810535 (E_RNA) where: Base-Base interactions energy: -244.382 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.613 local terms energy: -135.815384 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -31.186 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -350.078678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.078678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.078678 (E_RNA) where: Base-Base interactions energy: -235.011 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.597 local terms energy: -114.470215 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -27.273 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -317.679564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.679564 (E_RNA) where: Base-Base interactions energy: -198.883 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.138 local terms energy: -118.659147 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -240.155087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.155087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.155087 (E_RNA) where: Base-Base interactions energy: -130.766 where: short stacking energy: -71.695 Base-Backbone interact. energy: -0.659 local terms energy: -108.730039 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -17.403 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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -143.804019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.804019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.804019 (E_RNA) where: Base-Base interactions energy: -53.252 where: short stacking energy: -40.703 Base-Backbone interact. energy: -0.306 local terms energy: -90.245914 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -6.237 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -147.649407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.649407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.649407 (E_RNA) where: Base-Base interactions energy: -66.941 where: short stacking energy: -45.661 Base-Backbone interact. energy: 2.666 local terms energy: -83.374453 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -116.188913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.188913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.188913 (E_RNA) where: Base-Base interactions energy: -40.468 where: short stacking energy: -24.190 Base-Backbone interact. energy: -0.501 local terms energy: -75.220160 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: 5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -482.025943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.025943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.025943 (E_RNA) where: Base-Base interactions energy: -321.709 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.450 local terms energy: -159.866854 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -417.693245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.693245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.693245 (E_RNA) where: Base-Base interactions energy: -280.763 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.386 local terms energy: -136.543894 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -40.081 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: 373 Temperature: 1.000000 Total energy: -423.775887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.775887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.775887 (E_RNA) where: Base-Base interactions energy: -287.530 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.300 local terms energy: -135.945885 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -35.566 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -373.178271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.178271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.178271 (E_RNA) where: Base-Base interactions energy: -249.760 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.682 local terms energy: -122.737021 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -370.880795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.880795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.880795 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -94.574 Base-Backbone interact. energy: 0.303 local terms energy: -138.302216 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -30.500 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -287.699120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.699120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.699120 (E_RNA) where: Base-Base interactions energy: -174.064 where: short stacking energy: -85.483 Base-Backbone interact. energy: -0.112 local terms energy: -113.524020 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -15.163 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -220.845627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.845627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.845627 (E_RNA) where: Base-Base interactions energy: -122.349 where: short stacking energy: -72.277 Base-Backbone interact. energy: 0.964 local terms energy: -99.460715 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -12.960 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -136.999165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.999165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.999165 (E_RNA) where: Base-Base interactions energy: -54.407 where: short stacking energy: -42.820 Base-Backbone interact. energy: -0.508 local terms energy: -82.083518 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -140.280990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.280990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.280990 (E_RNA) where: Base-Base interactions energy: -55.293 where: short stacking energy: -47.606 Base-Backbone interact. energy: 0.744 local terms energy: -85.731288 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -144.676653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.676653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.676653 (E_RNA) where: Base-Base interactions energy: -51.494 where: short stacking energy: -32.263 Base-Backbone interact. energy: -0.663 local terms energy: -92.519645 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: 1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -472.168839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.168839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.168839 (E_RNA) where: Base-Base interactions energy: -316.811 where: short stacking energy: -138.774 Base-Backbone interact. energy: -0.117 local terms energy: -155.240618 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -435.639644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.639644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.639644 (E_RNA) where: Base-Base interactions energy: -284.593 where: short stacking energy: -130.309 Base-Backbone interact. energy: -0.322 local terms energy: -150.725067 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -403.860293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.860293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.860293 (E_RNA) where: Base-Base interactions energy: -258.693 where: short stacking energy: -108.997 Base-Backbone interact. energy: -0.140 local terms energy: -145.027478 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -34.730 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -418.009601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.009601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.009601 (E_RNA) where: Base-Base interactions energy: -294.466 where: short stacking energy: -117.715 Base-Backbone interact. energy: 0.531 local terms energy: -124.074885 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -377.578424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.578424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.578424 (E_RNA) where: Base-Base interactions energy: -243.725 where: short stacking energy: -116.728 Base-Backbone interact. energy: 0.104 local terms energy: -133.957720 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -33.329 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: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -290.002894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.002894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.002894 (E_RNA) where: Base-Base interactions energy: -176.027 where: short stacking energy: -83.722 Base-Backbone interact. energy: 0.632 local terms energy: -114.608348 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -17.164 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -211.939604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.939604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.939604 (E_RNA) where: Base-Base interactions energy: -112.546 where: short stacking energy: -62.339 Base-Backbone interact. energy: -0.251 local terms energy: -99.142548 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -9.808 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -140.769804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.769804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.769804 (E_RNA) where: Base-Base interactions energy: -63.351 where: short stacking energy: -49.775 Base-Backbone interact. energy: -0.411 local terms energy: -77.007760 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -142.908940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.908940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.908940 (E_RNA) where: Base-Base interactions energy: -47.858 where: short stacking energy: -39.605 Base-Backbone interact. energy: -0.626 local terms energy: -94.424512 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -121.509625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.509625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.509625 (E_RNA) where: Base-Base interactions energy: -28.284 where: short stacking energy: -17.837 Base-Backbone interact. energy: -0.569 local terms energy: -92.656438 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: 11.014 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -474.887891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.887891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.887891 (E_RNA) where: Base-Base interactions energy: -323.528 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.103 local terms energy: -151.256364 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -441.858236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858236 (E_RNA) where: Base-Base interactions energy: -291.591 where: short stacking energy: -126.410 Base-Backbone interact. energy: 0.512 local terms energy: -150.779508 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -42.676 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -401.861171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.861171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.861171 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -99.688 Base-Backbone interact. energy: -0.217 local terms energy: -136.507874 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -33.805 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: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -407.739096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.739096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.739096 (E_RNA) where: Base-Base interactions energy: -280.491 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.479 local terms energy: -126.768920 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -378.601628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.601628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.601628 (E_RNA) where: Base-Base interactions energy: -239.788 where: short stacking energy: -118.489 Base-Backbone interact. energy: -0.282 local terms energy: -138.531106 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -35.799 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -290.871800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.871800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.871800 (E_RNA) where: Base-Base interactions energy: -180.331 where: short stacking energy: -85.446 Base-Backbone interact. energy: -2.558 local terms energy: -107.983542 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -211.831780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.831780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.831780 (E_RNA) where: Base-Base interactions energy: -117.243 where: short stacking energy: -66.033 Base-Backbone interact. energy: -0.174 local terms energy: -94.414853 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -11.679 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -144.367931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.367931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.367931 (E_RNA) where: Base-Base interactions energy: -48.718 where: short stacking energy: -40.007 Base-Backbone interact. energy: 0.175 local terms energy: -95.825061 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -150.537742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.537742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.537742 (E_RNA) where: Base-Base interactions energy: -52.642 where: short stacking energy: -36.999 Base-Backbone interact. energy: -0.335 local terms energy: -97.561415 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -2.326 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: 375 Temperature: 1.350000 Total energy: -124.843982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.843982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.843982 (E_RNA) where: Base-Base interactions energy: -34.228 where: short stacking energy: -33.165 Base-Backbone interact. energy: -0.015 local terms energy: -90.601045 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: 1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -483.709858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.709858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.709858 (E_RNA) where: Base-Base interactions energy: -317.456 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.148 local terms energy: -166.105205 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.789 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -440.099855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.099855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.099855 (E_RNA) where: Base-Base interactions energy: -286.693 where: short stacking energy: -125.051 Base-Backbone interact. energy: -0.088 local terms energy: -153.319681 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -42.627 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: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -404.972525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.972525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.972525 (E_RNA) where: Base-Base interactions energy: -271.110 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.673 local terms energy: -133.189347 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -404.530365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.530365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.530365 (E_RNA) where: Base-Base interactions energy: -276.159 where: short stacking energy: -110.312 Base-Backbone interact. energy: -1.330 local terms energy: -127.041756 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -33.141 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -375.121003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.121003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.121003 (E_RNA) where: Base-Base interactions energy: -240.590 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.066 local terms energy: -134.464269 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -264.526563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.526563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.526563 (E_RNA) where: Base-Base interactions energy: -153.219 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.653 local terms energy: -110.654913 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.799 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -218.820366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.820366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.820366 (E_RNA) where: Base-Base interactions energy: -112.541 where: short stacking energy: -61.507 Base-Backbone interact. energy: -0.800 local terms energy: -105.478996 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -142.737742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.737742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.737742 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -40.043 Base-Backbone interact. energy: -0.277 local terms energy: -99.405417 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -142.887603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.887603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.887603 (E_RNA) where: Base-Base interactions energy: -45.473 where: short stacking energy: -40.346 Base-Backbone interact. energy: -0.850 local terms energy: -96.564951 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -118.316349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.316349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.316349 (E_RNA) where: Base-Base interactions energy: -47.202 where: short stacking energy: -39.726 Base-Backbone interact. energy: -0.426 local terms energy: -70.688441 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: 4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -481.023614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.023614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.023614 (E_RNA) where: Base-Base interactions energy: -329.268 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.016 local terms energy: -151.740200 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -445.539988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.539988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.539988 (E_RNA) where: Base-Base interactions energy: -291.588 where: short stacking energy: -125.692 Base-Backbone interact. energy: -0.640 local terms energy: -153.312192 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -404.090167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.090167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.090167 (E_RNA) where: Base-Base interactions energy: -271.676 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.482 local terms energy: -131.932019 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -405.935159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.935159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.935159 (E_RNA) where: Base-Base interactions energy: -276.058 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.217 local terms energy: -129.659847 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -375.320871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.320871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.320871 (E_RNA) where: Base-Base interactions energy: -240.704 where: short stacking energy: -104.651 Base-Backbone interact. energy: 0.653 local terms energy: -135.269994 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -225.650021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.650021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.650021 (E_RNA) where: Base-Base interactions energy: -117.176 where: short stacking energy: -74.182 Base-Backbone interact. energy: -0.248 local terms energy: -108.225614 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -19.667 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -214.692998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.692998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.692998 (E_RNA) where: Base-Base interactions energy: -122.685 where: short stacking energy: -52.096 Base-Backbone interact. energy: -0.654 local terms energy: -91.353693 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -156.262751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.262751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.262751 (E_RNA) where: Base-Base interactions energy: -59.037 where: short stacking energy: -42.479 Base-Backbone interact. energy: -0.738 local terms energy: -96.487913 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -12.794 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -149.694924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.694924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.694924 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -53.731 Base-Backbone interact. energy: -0.059 local terms energy: -94.040506 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -9.356 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -122.593656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.593656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.593656 (E_RNA) where: Base-Base interactions energy: -46.143 where: short stacking energy: -36.234 Base-Backbone interact. energy: -0.565 local terms energy: -75.885820 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -475.224371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.224371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.224371 (E_RNA) where: Base-Base interactions energy: -326.156 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.597 local terms energy: -148.471167 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -440.431951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.431951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.431951 (E_RNA) where: Base-Base interactions energy: -284.585 where: short stacking energy: -126.054 Base-Backbone interact. energy: -0.054 local terms energy: -155.792941 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -422.967530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.967530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.967530 (E_RNA) where: Base-Base interactions energy: -272.118 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.308 local terms energy: -150.540836 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -35.065 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: 378 Temperature: 1.050000 Total energy: -393.412193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.412193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.412193 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.079 local terms energy: -129.176713 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -30.017 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -376.948039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.948039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.948039 (E_RNA) where: Base-Base interactions energy: -252.242 where: short stacking energy: -108.311 Base-Backbone interact. energy: -0.444 local terms energy: -124.261913 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -229.507678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.507678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.507678 (E_RNA) where: Base-Base interactions energy: -129.616 where: short stacking energy: -75.202 Base-Backbone interact. energy: -0.970 local terms energy: -98.921762 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -238.142154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.142154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.142154 (E_RNA) where: Base-Base interactions energy: -128.991 where: short stacking energy: -60.529 Base-Backbone interact. energy: -0.855 local terms energy: -108.295630 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -161.193570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.193570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.193570 (E_RNA) where: Base-Base interactions energy: -74.271 where: short stacking energy: -45.772 Base-Backbone interact. energy: -0.392 local terms energy: -86.531500 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -13.301 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -138.383978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.383978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.383978 (E_RNA) where: Base-Base interactions energy: -55.288 where: short stacking energy: -36.747 Base-Backbone interact. energy: -0.768 local terms energy: -82.328596 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -14.271 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -135.694215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.694215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.694215 (E_RNA) where: Base-Base interactions energy: -42.342 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.054 local terms energy: -93.298222 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -18.291 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -488.260799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.260799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.260799 (E_RNA) where: Base-Base interactions energy: -317.968 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.266 local terms energy: -170.026631 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -48.325 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -433.337098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.337098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.337098 (E_RNA) where: Base-Base interactions energy: -292.123 where: short stacking energy: -122.599 Base-Backbone interact. energy: 0.187 local terms energy: -141.401523 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -444.335422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.335422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.335422 (E_RNA) where: Base-Base interactions energy: -289.686 where: short stacking energy: -129.594 Base-Backbone interact. energy: -0.979 local terms energy: -153.669433 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -398.240789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.240789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.240789 (E_RNA) where: Base-Base interactions energy: -266.073 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.664 local terms energy: -131.504274 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -34.361 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -395.625694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.625694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.625694 (E_RNA) where: Base-Base interactions energy: -270.699 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.308 local terms energy: -124.618788 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -218.844546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.844546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.844546 (E_RNA) where: Base-Base interactions energy: -118.804 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.539 local terms energy: -99.501356 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -6.593 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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -247.532505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.532505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.532505 (E_RNA) where: Base-Base interactions energy: -132.388 where: short stacking energy: -82.339 Base-Backbone interact. energy: -0.989 local terms energy: -114.155267 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -13.469 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: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -143.036961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.036961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.036961 (E_RNA) where: Base-Base interactions energy: -60.368 where: short stacking energy: -45.352 Base-Backbone interact. energy: -0.415 local terms energy: -82.253879 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.095 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -133.126321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.126321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.126321 (E_RNA) where: Base-Base interactions energy: -49.618 where: short stacking energy: -16.650 Base-Backbone interact. energy: 3.352 local terms energy: -86.861243 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: 3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -138.234365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.234365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.234365 (E_RNA) where: Base-Base interactions energy: -42.972 where: short stacking energy: -36.323 Base-Backbone interact. energy: 0.083 local terms energy: -95.346139 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.246 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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -440.120534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.120534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.120534 (E_RNA) where: Base-Base interactions energy: -303.325 where: short stacking energy: -119.891 Base-Backbone interact. energy: -0.105 local terms energy: -136.690480 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -475.356487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.356487 (E_RNA) where: Base-Base interactions energy: -314.721 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.093 local terms energy: -160.543186 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -428.990714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.990714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990714 (E_RNA) where: Base-Base interactions energy: -288.464 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.239 local terms energy: -140.288400 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -402.365230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.365230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.365230 (E_RNA) where: Base-Base interactions energy: -264.402 where: short stacking energy: -117.159 Base-Backbone interact. energy: -0.250 local terms energy: -137.713359 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -392.519462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.519462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.519462 (E_RNA) where: Base-Base interactions energy: -262.364 where: short stacking energy: -108.213 Base-Backbone interact. energy: 1.431 local terms energy: -131.586104 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -30.258 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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -214.903263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.903263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.903263 (E_RNA) where: Base-Base interactions energy: -107.495 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.217 local terms energy: -107.191594 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -229.866718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.866718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.866718 (E_RNA) where: Base-Base interactions energy: -117.351 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.155 local terms energy: -112.360452 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.167 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -151.450137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.450137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.450137 (E_RNA) where: Base-Base interactions energy: -66.097 where: short stacking energy: -54.516 Base-Backbone interact. energy: -0.222 local terms energy: -85.131366 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -6.038 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -133.506739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.506739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.506739 (E_RNA) where: Base-Base interactions energy: -43.057 where: short stacking energy: -39.199 Base-Backbone interact. energy: -0.342 local terms energy: -90.107985 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -133.872165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.872165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.872165 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -31.109 Base-Backbone interact. energy: -0.679 local terms energy: -87.042706 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: 5.800 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: 381 Temperature: 0.900000 Total energy: -457.773780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.773780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.773780 (E_RNA) where: Base-Base interactions energy: -314.576 where: short stacking energy: -118.284 Base-Backbone interact. energy: 1.523 local terms energy: -144.720291 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.193 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -475.554699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.554699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.554699 (E_RNA) where: Base-Base interactions energy: -324.777 where: short stacking energy: -150.674 Base-Backbone interact. energy: 1.257 local terms energy: -152.034034 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -415.784355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.784355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.784355 (E_RNA) where: Base-Base interactions energy: -273.595 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.620 local terms energy: -141.569400 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -395.205623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.205623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.205623 (E_RNA) where: Base-Base interactions energy: -257.645 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.175 local terms energy: -137.386484 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -369.369071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.369071 (E_RNA) where: Base-Base interactions energy: -241.850 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.832 local terms energy: -126.687513 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -231.519041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.519041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.519041 (E_RNA) where: Base-Base interactions energy: -128.253 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.863 local terms energy: -102.403039 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -15.600 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -221.849479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.849479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.849479 (E_RNA) where: Base-Base interactions energy: -119.449 where: short stacking energy: -59.886 Base-Backbone interact. energy: 0.054 local terms energy: -102.454480 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -172.018303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.018303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.018303 (E_RNA) where: Base-Base interactions energy: -90.348 where: short stacking energy: -51.532 Base-Backbone interact. energy: 0.229 local terms energy: -81.899361 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -152.825220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.825220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.825220 (E_RNA) where: Base-Base interactions energy: -70.485 where: short stacking energy: -41.112 Base-Backbone interact. energy: -0.470 local terms energy: -81.870167 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -126.643528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.643528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.643528 (E_RNA) where: Base-Base interactions energy: -51.727 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.285 local terms energy: -74.631614 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: 2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -494.244587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.244587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.244587 (E_RNA) where: Base-Base interactions energy: -334.795 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.004 local terms energy: -159.445324 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -456.665544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.665544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.665544 (E_RNA) where: Base-Base interactions energy: -319.285 where: short stacking energy: -126.217 Base-Backbone interact. energy: 2.826 local terms energy: -140.206216 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -434.931792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.931792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.931792 (E_RNA) where: Base-Base interactions energy: -287.834 where: short stacking energy: -133.463 Base-Backbone interact. energy: -1.389 local terms energy: -145.709464 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -390.735758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.735758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.735758 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -115.637 Base-Backbone interact. energy: -0.289 local terms energy: -134.143814 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -31.702 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -356.032851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.032851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.032851 (E_RNA) where: Base-Base interactions energy: -234.556 where: short stacking energy: -95.432 Base-Backbone interact. energy: 2.080 local terms energy: -123.556856 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -272.476559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.476559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476559 (E_RNA) where: Base-Base interactions energy: -169.833 where: short stacking energy: -73.873 Base-Backbone interact. energy: -1.611 local terms energy: -101.032968 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -188.332593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.332593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.332593 (E_RNA) where: Base-Base interactions energy: -105.011 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.326 local terms energy: -82.995326 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -13.465 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: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -206.038009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.038009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.038009 (E_RNA) where: Base-Base interactions energy: -104.403 where: short stacking energy: -58.745 Base-Backbone interact. energy: -0.412 local terms energy: -101.223250 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -15.614 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -136.144929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.144929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.144929 (E_RNA) where: Base-Base interactions energy: -56.784 where: short stacking energy: -28.945 Base-Backbone interact. energy: 0.158 local terms energy: -79.518355 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: 1.520 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: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -135.884929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.884929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.884929 (E_RNA) where: Base-Base interactions energy: -52.096 where: short stacking energy: -40.836 Base-Backbone interact. energy: -0.572 local terms energy: -83.216638 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -5.942 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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -490.418056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.418056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.418056 (E_RNA) where: Base-Base interactions energy: -326.547 where: short stacking energy: -137.318 Base-Backbone interact. energy: -0.617 local terms energy: -163.254192 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -445.059797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.059797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.059797 (E_RNA) where: Base-Base interactions energy: -297.073 where: short stacking energy: -120.388 Base-Backbone interact. energy: -0.951 local terms energy: -147.036106 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -415.619807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.619807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.619807 (E_RNA) where: Base-Base interactions energy: -275.592 where: short stacking energy: -122.077 Base-Backbone interact. energy: -1.931 local terms energy: -138.096633 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -385.993012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.993012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.993012 (E_RNA) where: Base-Base interactions energy: -252.092 where: short stacking energy: -119.377 Base-Backbone interact. energy: 2.750 local terms energy: -136.650185 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -36.205 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -370.371998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.371998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.371998 (E_RNA) where: Base-Base interactions energy: -235.601 where: short stacking energy: -98.562 Base-Backbone interact. energy: -0.106 local terms energy: -134.664635 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -319.382933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.382933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.382933 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -75.837 Base-Backbone interact. energy: -0.673 local terms energy: -121.081707 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -22.422 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -186.479808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.479808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.479808 (E_RNA) where: Base-Base interactions energy: -98.629 where: short stacking energy: -59.076 Base-Backbone interact. energy: 1.340 local terms energy: -89.191172 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -224.768297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.768297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.768297 (E_RNA) where: Base-Base interactions energy: -115.910 where: short stacking energy: -66.149 Base-Backbone interact. energy: 0.024 local terms energy: -108.882236 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -17.381 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -136.852399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.852399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.852399 (E_RNA) where: Base-Base interactions energy: -52.449 where: short stacking energy: -23.150 Base-Backbone interact. energy: -1.832 local terms energy: -82.571573 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -123.848793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.848793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.848793 (E_RNA) where: Base-Base interactions energy: -45.726 where: short stacking energy: -33.065 Base-Backbone interact. energy: 0.105 local terms energy: -78.228384 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -485.730215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.730215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.730215 (E_RNA) where: Base-Base interactions energy: -323.514 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.096 local terms energy: -162.120014 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -46.417 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -432.600239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.600239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.600239 (E_RNA) where: Base-Base interactions energy: -293.640 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.686 local terms energy: -138.273876 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -29.530 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -418.513535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.513535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.513535 (E_RNA) where: Base-Base interactions energy: -280.201 where: short stacking energy: -122.474 Base-Backbone interact. energy: 0.308 local terms energy: -138.621033 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -40.687 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -379.420276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.420276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.420276 (E_RNA) where: Base-Base interactions energy: -244.997 where: short stacking energy: -108.057 Base-Backbone interact. energy: -0.151 local terms energy: -134.271939 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -32.516 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -364.249934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.249934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.249934 (E_RNA) where: Base-Base interactions energy: -236.863 where: short stacking energy: -100.101 Base-Backbone interact. energy: -0.420 local terms energy: -126.967615 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -30.916 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: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -326.393058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.393058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.393058 (E_RNA) where: Base-Base interactions energy: -210.006 where: short stacking energy: -97.826 Base-Backbone interact. energy: -0.190 local terms energy: -116.197034 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -22.304 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -172.710050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.710050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.710050 (E_RNA) where: Base-Base interactions energy: -79.718 where: short stacking energy: -62.924 Base-Backbone interact. energy: 0.112 local terms energy: -93.103783 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -1.685 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -160.029979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.029979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.029979 (E_RNA) where: Base-Base interactions energy: -92.459 where: short stacking energy: -52.861 Base-Backbone interact. energy: -0.396 local terms energy: -67.174277 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -11.293 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -145.182069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.182069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.182069 (E_RNA) where: Base-Base interactions energy: -64.230 where: short stacking energy: -52.449 Base-Backbone interact. energy: -0.754 local terms energy: -80.198448 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -12.923 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -137.226186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.226186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.226186 (E_RNA) where: Base-Base interactions energy: -50.888 where: short stacking energy: -38.861 Base-Backbone interact. energy: -0.835 local terms energy: -85.503847 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -484.480874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.480874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.480874 (E_RNA) where: Base-Base interactions energy: -322.625 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.290 local terms energy: -161.566029 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -429.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.101036 (E_RNA) where: Base-Base interactions energy: -289.125 where: short stacking energy: -120.276 Base-Backbone interact. energy: -0.062 local terms energy: -139.914013 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -410.973921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.973921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.973921 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -120.116 Base-Backbone interact. energy: -0.906 local terms energy: -144.418271 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -36.972 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -372.302648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.302648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.302648 (E_RNA) where: Base-Base interactions energy: -244.707 where: short stacking energy: -100.780 Base-Backbone interact. energy: -1.005 local terms energy: -126.590416 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -378.438260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.438260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.438260 (E_RNA) where: Base-Base interactions energy: -246.534 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.113 local terms energy: -131.791284 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -356.339960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.339960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.339960 (E_RNA) where: Base-Base interactions energy: -226.633 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.195 local terms energy: -129.512167 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -174.369064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.369064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.369064 (E_RNA) where: Base-Base interactions energy: -76.916 where: short stacking energy: -43.987 Base-Backbone interact. energy: -1.378 local terms energy: -96.075057 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -21.036 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -143.860538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.860538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.860538 (E_RNA) where: Base-Base interactions energy: -59.994 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.699 local terms energy: -83.167635 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -138.830998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.830998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.830998 (E_RNA) where: Base-Base interactions energy: -57.102 where: short stacking energy: -46.414 Base-Backbone interact. energy: -0.501 local terms energy: -81.227803 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -6.746 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -131.325758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.325758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.325758 (E_RNA) where: Base-Base interactions energy: -33.846 where: short stacking energy: -25.642 Base-Backbone interact. energy: -0.524 local terms energy: -96.956066 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -464.570860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.570860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.570860 (E_RNA) where: Base-Base interactions energy: -304.878 where: short stacking energy: -136.877 Base-Backbone interact. energy: -1.530 local terms energy: -158.162902 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -431.076684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.076684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.076684 (E_RNA) where: Base-Base interactions energy: -287.813 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.152 local terms energy: -143.111574 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -415.128967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.128967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.128967 (E_RNA) where: Base-Base interactions energy: -274.002 where: short stacking energy: -126.493 Base-Backbone interact. energy: -1.395 local terms energy: -139.731862 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -364.431147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.431147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.431147 (E_RNA) where: Base-Base interactions energy: -235.096 where: short stacking energy: -98.645 Base-Backbone interact. energy: 0.198 local terms energy: -129.533372 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -376.393957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.393957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.393957 (E_RNA) where: Base-Base interactions energy: -248.533 where: short stacking energy: -107.268 Base-Backbone interact. energy: -0.056 local terms energy: -127.805107 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -379.308837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.308837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.308837 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.682 local terms energy: -140.580787 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -147.043781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.043781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.043781 (E_RNA) where: Base-Base interactions energy: -46.943 where: short stacking energy: -42.731 Base-Backbone interact. energy: 0.189 local terms energy: -100.290024 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -18.282 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -150.693037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.693037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.693037 (E_RNA) where: Base-Base interactions energy: -45.295 where: short stacking energy: -40.769 Base-Backbone interact. energy: -0.830 local terms energy: -104.568450 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -136.146500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.146500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.146500 (E_RNA) where: Base-Base interactions energy: -46.273 where: short stacking energy: -42.827 Base-Backbone interact. energy: -0.115 local terms energy: -89.758390 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: 4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -145.774132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.774132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.774132 (E_RNA) where: Base-Base interactions energy: -53.045 where: short stacking energy: -53.045 Base-Backbone interact. energy: -0.064 local terms energy: -92.665478 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -467.699551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.699551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699551 (E_RNA) where: Base-Base interactions energy: -305.364 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.536 local terms energy: -161.799668 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -45.219 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -439.930474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.930474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.930474 (E_RNA) where: Base-Base interactions energy: -293.863 where: short stacking energy: -123.825 Base-Backbone interact. energy: 0.114 local terms energy: -146.181000 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -437.451074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.451074 (E_RNA) where: Base-Base interactions energy: -292.234 where: short stacking energy: -128.991 Base-Backbone interact. energy: -0.104 local terms energy: -145.113891 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -43.228 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: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -360.156783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.156783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.156783 (E_RNA) where: Base-Base interactions energy: -239.201 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.640 local terms energy: -120.315779 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -353.380140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.380140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.380140 (E_RNA) where: Base-Base interactions energy: -222.008 where: short stacking energy: -88.536 Base-Backbone interact. energy: -0.016 local terms energy: -131.356148 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -358.295050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.295050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.295050 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -104.042 Base-Backbone interact. energy: -0.127 local terms energy: -125.803446 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -152.548337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.548337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.548337 (E_RNA) where: Base-Base interactions energy: -60.535 where: short stacking energy: -52.696 Base-Backbone interact. energy: 0.442 local terms energy: -92.454977 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -147.120538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.120538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.120538 (E_RNA) where: Base-Base interactions energy: -54.193 where: short stacking energy: -40.929 Base-Backbone interact. energy: -0.059 local terms energy: -92.868811 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -20.967 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -141.313988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.313988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.313988 (E_RNA) where: Base-Base interactions energy: -49.859 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.411 local terms energy: -91.044707 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -130.915540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.915540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.915540 (E_RNA) where: Base-Base interactions energy: -43.287 where: short stacking energy: -23.869 Base-Backbone interact. energy: -0.188 local terms energy: -87.440900 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -1.422 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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -461.740094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.740094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.740094 (E_RNA) where: Base-Base interactions energy: -305.505 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.094 local terms energy: -156.140918 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -426.285725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.285725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.285725 (E_RNA) where: Base-Base interactions energy: -286.838 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.270 local terms energy: -139.177257 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -421.123049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.123049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.123049 (E_RNA) where: Base-Base interactions energy: -273.671 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.574 local terms energy: -146.878093 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -370.009872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.009872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.009872 (E_RNA) where: Base-Base interactions energy: -253.658 where: short stacking energy: -106.072 Base-Backbone interact. energy: -1.580 local terms energy: -114.771945 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -369.706805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.706805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.706805 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -104.742 Base-Backbone interact. energy: -1.074 local terms energy: -120.914341 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -25.511 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -385.219841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.219841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219841 (E_RNA) where: Base-Base interactions energy: -258.687 where: short stacking energy: -119.041 Base-Backbone interact. energy: -0.110 local terms energy: -126.422253 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -152.520584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.520584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.520584 (E_RNA) where: Base-Base interactions energy: -52.882 where: short stacking energy: -46.762 Base-Backbone interact. energy: 0.346 local terms energy: -99.984268 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -8.363 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -140.450106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.450106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.450106 (E_RNA) where: Base-Base interactions energy: -48.199 where: short stacking energy: -36.870 Base-Backbone interact. energy: -0.892 local terms energy: -91.358162 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -139.856523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.856523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.856523 (E_RNA) where: Base-Base interactions energy: -48.966 where: short stacking energy: -46.205 Base-Backbone interact. energy: -0.874 local terms energy: -90.015996 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -17.370 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: 388 Temperature: 1.350000 Total energy: -136.383240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.383240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.383240 (E_RNA) where: Base-Base interactions energy: -61.630 where: short stacking energy: -40.017 Base-Backbone interact. energy: 1.839 local terms energy: -76.592223 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -477.993779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.993779 (E_RNA) where: Base-Base interactions energy: -310.433 where: short stacking energy: -142.784 Base-Backbone interact. energy: -1.396 local terms energy: -166.165153 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -441.110014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.110014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.110014 (E_RNA) where: Base-Base interactions energy: -285.125 where: short stacking energy: -129.886 Base-Backbone interact. energy: -0.155 local terms energy: -155.830213 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -427.901762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.901762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.901762 (E_RNA) where: Base-Base interactions energy: -292.135 where: short stacking energy: -126.793 Base-Backbone interact. energy: 0.035 local terms energy: -135.801608 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -380.361021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.361021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.361021 (E_RNA) where: Base-Base interactions energy: -244.172 where: short stacking energy: -108.373 Base-Backbone interact. energy: 0.082 local terms energy: -136.271725 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -364.260344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.260344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.260344 (E_RNA) where: Base-Base interactions energy: -239.306 where: short stacking energy: -106.961 Base-Backbone interact. energy: 0.177 local terms energy: -125.131659 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -29.030 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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -373.747118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.747118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.747118 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -108.367 Base-Backbone interact. energy: -0.083 local terms energy: -120.546760 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -31.069 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -150.759665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.759665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.759665 (E_RNA) where: Base-Base interactions energy: -53.963 where: short stacking energy: -49.624 Base-Backbone interact. energy: -0.103 local terms energy: -96.693626 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -2.742 tors. eta vs tors. theta energy: -5.148 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -137.207796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.207796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.207796 (E_RNA) where: Base-Base interactions energy: -59.736 where: short stacking energy: -45.882 Base-Backbone interact. energy: 0.468 local terms energy: -77.940014 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -2.902 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -138.658028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.658028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.658028 (E_RNA) where: Base-Base interactions energy: -44.666 where: short stacking energy: -40.949 Base-Backbone interact. energy: 3.509 local terms energy: -97.500793 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -12.215 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -123.226233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.226233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.226233 (E_RNA) where: Base-Base interactions energy: -43.091 where: short stacking energy: -31.956 Base-Backbone interact. energy: -0.493 local terms energy: -79.641655 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.609 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -464.864512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.864512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.864512 (E_RNA) where: Base-Base interactions energy: -328.598 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.139 local terms energy: -136.128436 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -38.934 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -446.260836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.260836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.260836 (E_RNA) where: Base-Base interactions energy: -299.717 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.007 local terms energy: -146.536699 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -414.692909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.692909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.692909 (E_RNA) where: Base-Base interactions energy: -282.992 where: short stacking energy: -111.047 Base-Backbone interact. energy: -0.636 local terms energy: -131.064834 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -31.217 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -382.442018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.442018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.442018 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -110.370 Base-Backbone interact. energy: -1.236 local terms energy: -126.585970 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -379.607696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.607696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.607696 (E_RNA) where: Base-Base interactions energy: -241.978 where: short stacking energy: -107.774 Base-Backbone interact. energy: -0.104 local terms energy: -137.524972 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -348.461984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.461984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.461984 (E_RNA) where: Base-Base interactions energy: -231.136 where: short stacking energy: -98.900 Base-Backbone interact. energy: -0.252 local terms energy: -117.074093 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -152.734435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.734435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.734435 (E_RNA) where: Base-Base interactions energy: -59.278 where: short stacking energy: -36.321 Base-Backbone interact. energy: -0.231 local terms energy: -93.225103 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -148.692781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.692781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.692781 (E_RNA) where: Base-Base interactions energy: -67.954 where: short stacking energy: -47.127 Base-Backbone interact. energy: -0.346 local terms energy: -80.392346 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -9.243 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: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -148.229835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.229835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.229835 (E_RNA) where: Base-Base interactions energy: -54.640 where: short stacking energy: -47.127 Base-Backbone interact. energy: -0.623 local terms energy: -92.967249 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -120.773788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.773788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.773788 (E_RNA) where: Base-Base interactions energy: -31.885 where: short stacking energy: -28.117 Base-Backbone interact. energy: -0.331 local terms energy: -88.557119 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -19.543 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -463.030687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.030687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.030687 (E_RNA) where: Base-Base interactions energy: -310.194 where: short stacking energy: -147.217 Base-Backbone interact. energy: 1.405 local terms energy: -154.242003 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -436.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.338337 (E_RNA) where: Base-Base interactions energy: -278.772 where: short stacking energy: -134.202 Base-Backbone interact. energy: -0.905 local terms energy: -156.661102 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -422.773648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.773648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.773648 (E_RNA) where: Base-Base interactions energy: -280.068 where: short stacking energy: -122.191 Base-Backbone interact. energy: 0.270 local terms energy: -142.975831 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -392.309311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.309311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.309311 (E_RNA) where: Base-Base interactions energy: -252.931 where: short stacking energy: -121.699 Base-Backbone interact. energy: -0.292 local terms energy: -139.086495 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -32.973 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -365.950036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.950036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.950036 (E_RNA) where: Base-Base interactions energy: -236.355 where: short stacking energy: -101.706 Base-Backbone interact. energy: -0.062 local terms energy: -129.532726 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -28.506 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -357.475810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.475810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.475810 (E_RNA) where: Base-Base interactions energy: -216.556 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.597 local terms energy: -140.322163 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -164.346833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.346833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.346833 (E_RNA) where: Base-Base interactions energy: -74.875 where: short stacking energy: -39.303 Base-Backbone interact. energy: 0.649 local terms energy: -90.120929 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -183.923194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.923194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.923194 (E_RNA) where: Base-Base interactions energy: -93.486 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.131 local terms energy: -90.306191 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -17.488 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -145.941364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.941364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.941364 (E_RNA) where: Base-Base interactions energy: -68.042 where: short stacking energy: -55.934 Base-Backbone interact. energy: -0.584 local terms energy: -77.315907 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -3.554 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: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -122.047440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.047440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.047440 (E_RNA) where: Base-Base interactions energy: -35.610 where: short stacking energy: -31.132 Base-Backbone interact. energy: -0.303 local terms energy: -86.134347 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -471.199843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.199843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.199843 (E_RNA) where: Base-Base interactions energy: -327.499 where: short stacking energy: -141.797 Base-Backbone interact. energy: 1.827 local terms energy: -145.527826 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -45.209 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -434.054367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.054367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.054367 (E_RNA) where: Base-Base interactions energy: -278.771 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.002 local terms energy: -155.281791 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -407.241495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.241495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.241495 (E_RNA) where: Base-Base interactions energy: -269.729 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.696 local terms energy: -136.816189 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -377.198827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.198827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.198827 (E_RNA) where: Base-Base interactions energy: -244.758 where: short stacking energy: -108.635 Base-Backbone interact. energy: 0.594 local terms energy: -133.034727 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -37.712 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -378.917978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.917978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.917978 (E_RNA) where: Base-Base interactions energy: -256.592 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.267 local terms energy: -122.058548 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -348.667396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.667396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.667396 (E_RNA) where: Base-Base interactions energy: -228.625 where: short stacking energy: -86.512 Base-Backbone interact. energy: 0.554 local terms energy: -120.596665 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -174.465074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.465074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.465074 (E_RNA) where: Base-Base interactions energy: -73.818 where: short stacking energy: -57.905 Base-Backbone interact. energy: -1.285 local terms energy: -99.362229 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -5.899 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: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -162.891403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.891403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.891403 (E_RNA) where: Base-Base interactions energy: -64.491 where: short stacking energy: -51.083 Base-Backbone interact. energy: -0.876 local terms energy: -97.524302 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.031 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -131.174815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.174815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.174815 (E_RNA) where: Base-Base interactions energy: -45.217 where: short stacking energy: -35.596 Base-Backbone interact. energy: 0.365 local terms energy: -86.322262 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -136.826471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.826471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.826471 (E_RNA) where: Base-Base interactions energy: -60.559 where: short stacking energy: -38.250 Base-Backbone interact. energy: -0.880 local terms energy: -75.387502 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -469.555596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.555596 (E_RNA) where: Base-Base interactions energy: -310.498 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.011 local terms energy: -159.045979 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -43.094 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -444.518436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.518436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.518436 (E_RNA) where: Base-Base interactions energy: -289.073 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.246 local terms energy: -155.199114 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -418.319921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.319921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.319921 (E_RNA) where: Base-Base interactions energy: -279.521 where: short stacking energy: -114.132 Base-Backbone interact. energy: -0.162 local terms energy: -138.637611 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -34.693 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -373.766065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.766065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.766065 (E_RNA) where: Base-Base interactions energy: -239.624 where: short stacking energy: -107.788 Base-Backbone interact. energy: -1.034 local terms energy: -133.107597 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.365 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -377.394626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.394626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.394626 (E_RNA) where: Base-Base interactions energy: -244.861 where: short stacking energy: -104.989 Base-Backbone interact. energy: -0.097 local terms energy: -132.436854 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -364.133476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.133476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.133476 (E_RNA) where: Base-Base interactions energy: -229.104 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.876 local terms energy: -134.153007 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -196.513881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.513881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.513881 (E_RNA) where: Base-Base interactions energy: -106.900 where: short stacking energy: -59.932 Base-Backbone interact. energy: 1.247 local terms energy: -90.860944 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -157.040712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.040712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.040712 (E_RNA) where: Base-Base interactions energy: -59.639 where: short stacking energy: -56.240 Base-Backbone interact. energy: -1.579 local terms energy: -95.822601 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -130.108185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.108185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.108185 (E_RNA) where: Base-Base interactions energy: -53.175 where: short stacking energy: -24.650 Base-Backbone interact. energy: 0.750 local terms energy: -77.683886 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -11.790 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: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -137.351551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.351551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.351551 (E_RNA) where: Base-Base interactions energy: -56.710 where: short stacking energy: -40.517 Base-Backbone interact. energy: 0.432 local terms energy: -81.073661 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -469.233049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.233049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.233049 (E_RNA) where: Base-Base interactions energy: -314.680 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.432 local terms energy: -154.120651 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -430.268951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.268951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.268951 (E_RNA) where: Base-Base interactions energy: -290.522 where: short stacking energy: -122.085 Base-Backbone interact. energy: -0.250 local terms energy: -139.497397 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -38.374 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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -407.148783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.148783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.148783 (E_RNA) where: Base-Base interactions energy: -274.716 where: short stacking energy: -110.140 Base-Backbone interact. energy: -1.711 local terms energy: -130.721360 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -374.517082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.517082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.517082 (E_RNA) where: Base-Base interactions energy: -241.362 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.479 local terms energy: -132.676272 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -28.513 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -365.380090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.380090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.380090 (E_RNA) where: Base-Base interactions energy: -239.313 where: short stacking energy: -98.382 Base-Backbone interact. energy: -0.407 local terms energy: -125.660323 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -357.567668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.567668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.567668 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -96.259 Base-Backbone interact. energy: -1.266 local terms energy: -127.243580 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -234.309332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.309332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.309332 (E_RNA) where: Base-Base interactions energy: -121.553 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.363 local terms energy: -112.392830 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -15.877 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -166.136163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.136163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.136163 (E_RNA) where: Base-Base interactions energy: -81.368 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.066 local terms energy: -84.701834 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -14.189 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: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -140.487184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.487184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.487184 (E_RNA) where: Base-Base interactions energy: -57.543 where: short stacking energy: -38.131 Base-Backbone interact. energy: -1.494 local terms energy: -81.450054 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -120.547265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.547265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.547265 (E_RNA) where: Base-Base interactions energy: -36.562 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.985 local terms energy: -83.000781 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: 4.800 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -470.914957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.914957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.914957 (E_RNA) where: Base-Base interactions energy: -321.340 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.116 local terms energy: -149.458358 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -441.507165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.507165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.507165 (E_RNA) where: Base-Base interactions energy: -289.873 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.018 local terms energy: -151.616287 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -405.650615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.650615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.650615 (E_RNA) where: Base-Base interactions energy: -269.056 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.298 local terms energy: -136.296434 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -378.348909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.348909 (E_RNA) where: Base-Base interactions energy: -240.365 where: short stacking energy: -117.409 Base-Backbone interact. energy: -0.822 local terms energy: -137.161690 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.575 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -359.212396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.212396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.212396 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.605 local terms energy: -124.206389 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -24.163 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -320.064318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.064318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.064318 (E_RNA) where: Base-Base interactions energy: -214.896 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.599 local terms energy: -104.569002 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -9.989 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -219.370216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.370216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.370216 (E_RNA) where: Base-Base interactions energy: -112.165 where: short stacking energy: -69.815 Base-Backbone interact. energy: -0.261 local terms energy: -106.944919 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -12.664 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -149.467583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.467583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.467583 (E_RNA) where: Base-Base interactions energy: -61.460 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.267 local terms energy: -87.740784 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -137.748790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.748790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.748790 (E_RNA) where: Base-Base interactions energy: -61.938 where: short stacking energy: -40.107 Base-Backbone interact. energy: 0.101 local terms energy: -75.911938 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: 2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -132.006572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.006572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.006572 (E_RNA) where: Base-Base interactions energy: -47.814 where: short stacking energy: -27.886 Base-Backbone interact. energy: -1.636 local terms energy: -82.556783 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -3.163 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -452.187959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.187959 (E_RNA) where: Base-Base interactions energy: -304.420 where: short stacking energy: -141.642 Base-Backbone interact. energy: -0.525 local terms energy: -147.243103 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -474.744717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.744717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.744717 (E_RNA) where: Base-Base interactions energy: -319.756 where: short stacking energy: -136.087 Base-Backbone interact. energy: 0.384 local terms energy: -155.372586 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -388.870075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.870075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.870075 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -120.926 Base-Backbone interact. energy: -0.003 local terms energy: -136.882868 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -392.245552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.245552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.245552 (E_RNA) where: Base-Base interactions energy: -271.840 where: short stacking energy: -111.251 Base-Backbone interact. energy: -2.384 local terms energy: -118.021536 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -24.104 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -378.573751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.573751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.573751 (E_RNA) where: Base-Base interactions energy: -248.745 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.726 local terms energy: -129.103284 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -330.599123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.599123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.599123 (E_RNA) where: Base-Base interactions energy: -207.567 where: short stacking energy: -94.014 Base-Backbone interact. energy: 1.267 local terms energy: -124.299654 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -160.081861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.081861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.081861 (E_RNA) where: Base-Base interactions energy: -63.547 where: short stacking energy: -52.935 Base-Backbone interact. energy: -0.257 local terms energy: -96.277516 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -10.639 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: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -136.136481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.136481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.136481 (E_RNA) where: Base-Base interactions energy: -45.067 where: short stacking energy: -23.660 Base-Backbone interact. energy: 1.321 local terms energy: -92.390402 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: 2.323 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -134.869385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.869385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.869385 (E_RNA) where: Base-Base interactions energy: -50.921 where: short stacking energy: -47.429 Base-Backbone interact. energy: -0.073 local terms energy: -83.874843 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -124.200462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.200462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.200462 (E_RNA) where: Base-Base interactions energy: -39.248 where: short stacking energy: -20.406 Base-Backbone interact. energy: -0.213 local terms energy: -84.740012 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: 5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -445.506452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.506452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.506452 (E_RNA) where: Base-Base interactions energy: -293.810 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.135 local terms energy: -151.561731 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -469.924317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.924317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.924317 (E_RNA) where: Base-Base interactions energy: -326.928 where: short stacking energy: -143.373 Base-Backbone interact. energy: 0.390 local terms energy: -143.386280 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -376.022054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.022054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.022054 (E_RNA) where: Base-Base interactions energy: -245.727 where: short stacking energy: -117.522 Base-Backbone interact. energy: -0.004 local terms energy: -130.290289 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -30.428 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: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -402.434020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.434020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.434020 (E_RNA) where: Base-Base interactions energy: -265.911 where: short stacking energy: -128.912 Base-Backbone interact. energy: -0.119 local terms energy: -136.403566 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -344.129631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.129631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.129631 (E_RNA) where: Base-Base interactions energy: -229.951 where: short stacking energy: -96.523 Base-Backbone interact. energy: 0.980 local terms energy: -115.158559 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -316.928272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.928272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.928272 (E_RNA) where: Base-Base interactions energy: -205.281 where: short stacking energy: -89.775 Base-Backbone interact. energy: -0.068 local terms energy: -111.579427 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -23.881 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: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -176.094626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.094626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.094626 (E_RNA) where: Base-Base interactions energy: -73.995 where: short stacking energy: -50.957 Base-Backbone interact. energy: -0.311 local terms energy: -101.789153 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -8.877 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -147.599743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.599743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.599743 (E_RNA) where: Base-Base interactions energy: -78.209 where: short stacking energy: -34.124 Base-Backbone interact. energy: -0.795 local terms energy: -68.595612 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: 7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -136.687344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.687344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.687344 (E_RNA) where: Base-Base interactions energy: -49.154 where: short stacking energy: -38.292 Base-Backbone interact. energy: 0.842 local terms energy: -88.375509 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: 3.433 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -125.717924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.717924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.717924 (E_RNA) where: Base-Base interactions energy: -35.839 where: short stacking energy: -33.290 Base-Backbone interact. energy: -0.294 local terms energy: -89.585107 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: 2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -481.640891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.640891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.640891 (E_RNA) where: Base-Base interactions energy: -332.009 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.009 local terms energy: -149.623189 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -428.390415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.390415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.390415 (E_RNA) where: Base-Base interactions energy: -283.439 where: short stacking energy: -124.145 Base-Backbone interact. energy: 0.093 local terms energy: -145.044252 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -398.290975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.290975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.290975 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -111.596 Base-Backbone interact. energy: -0.370 local terms energy: -134.708641 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -377.697441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.697441 (E_RNA) where: Base-Base interactions energy: -239.833 where: short stacking energy: -110.676 Base-Backbone interact. energy: -0.388 local terms energy: -137.476012 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -32.834 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -344.893942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.893942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.893942 (E_RNA) where: Base-Base interactions energy: -212.110 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.915 local terms energy: -131.869692 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -333.350641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.350641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.350641 (E_RNA) where: Base-Base interactions energy: -216.265 where: short stacking energy: -83.347 Base-Backbone interact. energy: -0.676 local terms energy: -116.410389 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -17.836 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: 398 Temperature: 1.200000 Total energy: -163.013814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.013814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.013814 (E_RNA) where: Base-Base interactions energy: -64.790 where: short stacking energy: -59.427 Base-Backbone interact. energy: -0.074 local terms energy: -98.149492 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -174.852950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.852950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.852950 (E_RNA) where: Base-Base interactions energy: -88.602 where: short stacking energy: -38.613 Base-Backbone interact. energy: 3.066 local terms energy: -89.317568 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -138.895432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.895432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.895432 (E_RNA) where: Base-Base interactions energy: -40.374 where: short stacking energy: -27.374 Base-Backbone interact. energy: -0.847 local terms energy: -97.674686 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -19.870 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: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -128.000732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.000732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.000732 (E_RNA) where: Base-Base interactions energy: -46.995 where: short stacking energy: -39.286 Base-Backbone interact. energy: -0.481 local terms energy: -80.524743 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -476.394524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.394524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.394524 (E_RNA) where: Base-Base interactions energy: -317.687 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.221 local terms energy: -158.487020 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -46.420 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -436.091625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.091625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.091625 (E_RNA) where: Base-Base interactions energy: -287.508 where: short stacking energy: -124.567 Base-Backbone interact. energy: -1.385 local terms energy: -147.199018 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -403.205757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.205757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.205757 (E_RNA) where: Base-Base interactions energy: -265.470 where: short stacking energy: -124.003 Base-Backbone interact. energy: -0.248 local terms energy: -137.488210 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -368.319160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.319160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319160 (E_RNA) where: Base-Base interactions energy: -236.627 where: short stacking energy: -100.127 Base-Backbone interact. energy: -0.345 local terms energy: -131.346447 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -36.417 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: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -325.121349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.121349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.121349 (E_RNA) where: Base-Base interactions energy: -215.970 where: short stacking energy: -85.677 Base-Backbone interact. energy: 0.885 local terms energy: -110.036170 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -313.487491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.487491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.487491 (E_RNA) where: Base-Base interactions energy: -205.531 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.860 local terms energy: -107.096362 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -160.451398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.451398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.451398 (E_RNA) where: Base-Base interactions energy: -73.735 where: short stacking energy: -57.004 Base-Backbone interact. energy: 2.155 local terms energy: -88.871480 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -13.753 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: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -144.943489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.943489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.943489 (E_RNA) where: Base-Base interactions energy: -64.454 where: short stacking energy: -44.718 Base-Backbone interact. energy: 0.399 local terms energy: -80.888146 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -18.353 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -129.222430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.222430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.222430 (E_RNA) where: Base-Base interactions energy: -44.279 where: short stacking energy: -40.486 Base-Backbone interact. energy: -0.224 local terms energy: -84.719115 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -156.617796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.617796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.617796 (E_RNA) where: Base-Base interactions energy: -80.008 where: short stacking energy: -40.283 Base-Backbone interact. energy: -1.529 local terms energy: -75.080218 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -462.450696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.450696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.450696 (E_RNA) where: Base-Base interactions energy: -314.567 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.075 local terms energy: -147.808420 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -468.280667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.280667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.280667 (E_RNA) where: Base-Base interactions energy: -309.964 where: short stacking energy: -137.795 Base-Backbone interact. energy: 0.907 local terms energy: -159.223491 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -390.144901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.144901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.144901 (E_RNA) where: Base-Base interactions energy: -249.060 where: short stacking energy: -111.504 Base-Backbone interact. energy: -2.349 local terms energy: -138.736105 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -36.689 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: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -413.158361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.158361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.158361 (E_RNA) where: Base-Base interactions energy: -267.762 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.091 local terms energy: -145.305887 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -328.818326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.818326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.818326 (E_RNA) where: Base-Base interactions energy: -209.733 where: short stacking energy: -95.010 Base-Backbone interact. energy: 0.193 local terms energy: -119.278372 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -18.209 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -305.262328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.262328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.262328 (E_RNA) where: Base-Base interactions energy: -187.548 where: short stacking energy: -87.029 Base-Backbone interact. energy: -0.223 local terms energy: -117.491255 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -22.817 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -149.434834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.434834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.434834 (E_RNA) where: Base-Base interactions energy: -63.351 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.862 local terms energy: -85.221955 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -162.063274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.063274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.063274 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -62.005 Base-Backbone interact. energy: -0.594 local terms energy: -90.214399 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -127.788967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.788967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.788967 (E_RNA) where: Base-Base interactions energy: -48.964 where: short stacking energy: -43.390 Base-Backbone interact. energy: -0.450 local terms energy: -78.375703 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: 2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -127.188068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.188068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.188068 (E_RNA) where: Base-Base interactions energy: -48.118 where: short stacking energy: -36.350 Base-Backbone interact. energy: -0.371 local terms energy: -78.698984 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: 6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -455.090061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.090061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.090061 (E_RNA) where: Base-Base interactions energy: -302.069 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.225 local terms energy: -152.796329 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -43.791 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -474.853483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.853483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.853483 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.089 local terms energy: -150.884807 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -380.438210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.438210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.438210 (E_RNA) where: Base-Base interactions energy: -253.582 where: short stacking energy: -118.159 Base-Backbone interact. energy: -1.570 local terms energy: -125.286173 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -33.476 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: 401 Temperature: 1.050000 Total energy: -408.978048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.978048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.978048 (E_RNA) where: Base-Base interactions energy: -273.566 where: short stacking energy: -118.901 Base-Backbone interact. energy: 0.121 local terms energy: -135.532250 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -36.250 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -317.409555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.409555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.409555 (E_RNA) where: Base-Base interactions energy: -186.606 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.242 local terms energy: -130.561392 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -304.369544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.369544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.369544 (E_RNA) where: Base-Base interactions energy: -190.943 where: short stacking energy: -83.127 Base-Backbone interact. energy: -0.121 local terms energy: -113.306106 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -164.550530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.550530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.550530 (E_RNA) where: Base-Base interactions energy: -76.870 where: short stacking energy: -57.516 Base-Backbone interact. energy: -0.312 local terms energy: -87.368895 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -13.316 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -142.594534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.594534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.594534 (E_RNA) where: Base-Base interactions energy: -54.407 where: short stacking energy: -36.042 Base-Backbone interact. energy: -0.934 local terms energy: -87.254359 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -21.170 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: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -142.072737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.072737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.072737 (E_RNA) where: Base-Base interactions energy: -43.503 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.306 local terms energy: -98.264246 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -5.068 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -123.027781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.027781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.027781 (E_RNA) where: Base-Base interactions energy: -39.182 where: short stacking energy: -31.614 Base-Backbone interact. energy: 0.418 local terms energy: -84.263594 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -476.292158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.292158 (E_RNA) where: Base-Base interactions energy: -322.820 where: short stacking energy: -127.039 Base-Backbone interact. energy: -0.739 local terms energy: -152.733247 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -44.569 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: 402 Temperature: 0.950000 Total energy: -451.802907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.802907 (E_RNA) where: Base-Base interactions energy: -299.958 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.737 local terms energy: -151.108089 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -397.772848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.772848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.772848 (E_RNA) where: Base-Base interactions energy: -264.849 where: short stacking energy: -115.947 Base-Backbone interact. energy: -0.277 local terms energy: -132.646589 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -39.883 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -393.999671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.999671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.999671 (E_RNA) where: Base-Base interactions energy: -259.432 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.966 local terms energy: -133.601231 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -314.387967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.387967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.387967 (E_RNA) where: Base-Base interactions energy: -189.331 where: short stacking energy: -95.179 Base-Backbone interact. energy: -0.119 local terms energy: -124.938798 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -356.162541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.162541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.162541 (E_RNA) where: Base-Base interactions energy: -234.276 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.326 local terms energy: -121.560611 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -179.812970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.812970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.812970 (E_RNA) where: Base-Base interactions energy: -79.025 where: short stacking energy: -57.023 Base-Backbone interact. energy: -1.389 local terms energy: -99.399137 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -23.396 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -151.451591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.451591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.451591 (E_RNA) where: Base-Base interactions energy: -65.912 where: short stacking energy: -48.425 Base-Backbone interact. energy: -0.786 local terms energy: -84.753600 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -174.815541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.815541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.815541 (E_RNA) where: Base-Base interactions energy: -86.495 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.938 local terms energy: -87.382027 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -6.218 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -130.977031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.977031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.977031 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -32.636 Base-Backbone interact. energy: 0.001 local terms energy: -93.141223 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -474.995028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.995028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.995028 (E_RNA) where: Base-Base interactions energy: -323.136 where: short stacking energy: -142.081 Base-Backbone interact. energy: 0.015 local terms energy: -151.874045 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -443.172583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.172583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.172583 (E_RNA) where: Base-Base interactions energy: -298.633 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.769 local terms energy: -143.771185 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -411.647928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.647928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.647928 (E_RNA) where: Base-Base interactions energy: -270.912 where: short stacking energy: -125.862 Base-Backbone interact. energy: -1.747 local terms energy: -138.988585 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -42.496 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -399.928190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.928190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.928190 (E_RNA) where: Base-Base interactions energy: -266.715 where: short stacking energy: -105.883 Base-Backbone interact. energy: -1.664 local terms energy: -131.548585 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -34.363 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -350.219834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.219834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.219834 (E_RNA) where: Base-Base interactions energy: -221.616 where: short stacking energy: -98.341 Base-Backbone interact. energy: -1.983 local terms energy: -126.621150 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -24.985 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -367.222817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.222817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.222817 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -91.066 Base-Backbone interact. energy: -0.353 local terms energy: -131.598960 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -148.134476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.134476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.134476 (E_RNA) where: Base-Base interactions energy: -55.876 where: short stacking energy: -49.612 Base-Backbone interact. energy: 1.034 local terms energy: -93.292165 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -11.132 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -148.769169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.769169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.769169 (E_RNA) where: Base-Base interactions energy: -78.320 where: short stacking energy: -38.918 Base-Backbone interact. energy: 1.061 local terms energy: -71.510681 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -15.802 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: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -161.302976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.302976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.302976 (E_RNA) where: Base-Base interactions energy: -71.763 where: short stacking energy: -42.853 Base-Backbone interact. energy: -1.135 local terms energy: -88.405108 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -117.599690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.599690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.599690 (E_RNA) where: Base-Base interactions energy: -56.775 where: short stacking energy: -27.922 Base-Backbone interact. energy: -0.318 local terms energy: -60.506661 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -0.046 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -481.012744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.012744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.012744 (E_RNA) where: Base-Base interactions energy: -323.877 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.385 local terms energy: -156.751446 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -455.257539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.257539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.257539 (E_RNA) where: Base-Base interactions energy: -306.874 where: short stacking energy: -133.515 Base-Backbone interact. energy: 0.334 local terms energy: -148.717030 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.983 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -413.364900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.364900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.364900 (E_RNA) where: Base-Base interactions energy: -276.296 where: short stacking energy: -121.458 Base-Backbone interact. energy: -0.344 local terms energy: -136.724705 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -388.091823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.091823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.091823 (E_RNA) where: Base-Base interactions energy: -252.685 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.150 local terms energy: -135.256416 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -356.268002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.268002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.268002 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -103.946 Base-Backbone interact. energy: -1.842 local terms energy: -126.209592 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -318.173020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.173020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.173020 (E_RNA) where: Base-Base interactions energy: -209.704 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.614 local terms energy: -107.855709 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -20.828 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -208.124444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.124444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.124444 (E_RNA) where: Base-Base interactions energy: -106.987 where: short stacking energy: -57.163 Base-Backbone interact. energy: 0.051 local terms energy: -101.188553 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -7.253 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -146.416181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.416181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.416181 (E_RNA) where: Base-Base interactions energy: -51.968 where: short stacking energy: -39.871 Base-Backbone interact. energy: -0.511 local terms energy: -93.937115 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -136.335237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.335237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.335237 (E_RNA) where: Base-Base interactions energy: -65.641 where: short stacking energy: -36.678 Base-Backbone interact. energy: 0.749 local terms energy: -71.443033 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -10.154 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: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -126.250639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.250639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.250639 (E_RNA) where: Base-Base interactions energy: -42.462 where: short stacking energy: -29.338 Base-Backbone interact. energy: 0.070 local terms energy: -83.858586 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -485.928544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.928544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.928544 (E_RNA) where: Base-Base interactions energy: -329.558 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.148 local terms energy: -156.222062 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -425.821108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.821108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.821108 (E_RNA) where: Base-Base interactions energy: -279.566 where: short stacking energy: -122.814 Base-Backbone interact. energy: -0.602 local terms energy: -145.653451 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -419.370012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.370012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.370012 (E_RNA) where: Base-Base interactions energy: -282.804 where: short stacking energy: -110.207 Base-Backbone interact. energy: -0.110 local terms energy: -136.455985 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -35.696 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -368.636243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.636243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.636243 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -89.396 Base-Backbone interact. energy: -0.163 local terms energy: -133.733291 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -341.564114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.564114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.564114 (E_RNA) where: Base-Base interactions energy: -221.995 where: short stacking energy: -99.077 Base-Backbone interact. energy: -0.516 local terms energy: -119.053027 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -302.721530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.721530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.721530 (E_RNA) where: Base-Base interactions energy: -191.937 where: short stacking energy: -88.299 Base-Backbone interact. energy: 0.156 local terms energy: -110.940269 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -208.714063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.714063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.714063 (E_RNA) where: Base-Base interactions energy: -104.230 where: short stacking energy: -59.471 Base-Backbone interact. energy: 2.594 local terms energy: -107.078006 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -150.749333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.749333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.749333 (E_RNA) where: Base-Base interactions energy: -60.432 where: short stacking energy: -44.473 Base-Backbone interact. energy: -0.218 local terms energy: -90.099490 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: 4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -127.362577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.362577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.362577 (E_RNA) where: Base-Base interactions energy: -41.473 where: short stacking energy: -39.185 Base-Backbone interact. energy: 0.286 local terms energy: -86.175649 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -119.839912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.839912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.839912 (E_RNA) where: Base-Base interactions energy: -46.204 where: short stacking energy: -36.342 Base-Backbone interact. energy: 0.528 local terms energy: -74.164033 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: 4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -487.783859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.783859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.783859 (E_RNA) where: Base-Base interactions energy: -322.941 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.058 local terms energy: -164.785016 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -39.855 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: 406 Temperature: 0.950000 Total energy: -428.009707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.009707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.009707 (E_RNA) where: Base-Base interactions energy: -277.826 where: short stacking energy: -125.064 Base-Backbone interact. energy: -1.172 local terms energy: -149.012160 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -370.718589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.718589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.718589 (E_RNA) where: Base-Base interactions energy: -239.999 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.050 local terms energy: -130.669576 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -24.454 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -406.400038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.400038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.400038 (E_RNA) where: Base-Base interactions energy: -276.221 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.649 local terms energy: -129.529971 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -32.528 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: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -321.549771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.549771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.549771 (E_RNA) where: Base-Base interactions energy: -206.010 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.079 local terms energy: -115.460584 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -316.828760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.828760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.828760 (E_RNA) where: Base-Base interactions energy: -204.060 where: short stacking energy: -94.470 Base-Backbone interact. energy: -0.379 local terms energy: -112.389320 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -23.710 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -222.289256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.289256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.289256 (E_RNA) where: Base-Base interactions energy: -114.165 where: short stacking energy: -61.625 Base-Backbone interact. energy: -0.544 local terms energy: -107.580093 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -135.375807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.375807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.375807 (E_RNA) where: Base-Base interactions energy: -52.280 where: short stacking energy: -41.835 Base-Backbone interact. energy: 0.158 local terms energy: -83.253473 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -15.264 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -122.299622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.299622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.299622 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -27.396 Base-Backbone interact. energy: -0.713 local terms energy: -76.252111 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: 8.874 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -118.804317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.804317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.804317 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -39.503 Base-Backbone interact. energy: -0.150 local terms energy: -77.693567 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.764 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -485.729899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.729899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.729899 (E_RNA) where: Base-Base interactions energy: -333.181 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.005 local terms energy: -152.543340 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -433.358465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.358465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.358465 (E_RNA) where: Base-Base interactions energy: -285.398 where: short stacking energy: -128.613 Base-Backbone interact. energy: 1.373 local terms energy: -149.334030 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -382.066278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.066278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.066278 (E_RNA) where: Base-Base interactions energy: -249.890 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.356 local terms energy: -131.819367 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -28.694 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -408.876769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.876769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.876769 (E_RNA) where: Base-Base interactions energy: -271.155 where: short stacking energy: -113.896 Base-Backbone interact. energy: 0.461 local terms energy: -138.183065 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -318.936660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.936660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.936660 (E_RNA) where: Base-Base interactions energy: -201.943 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.134 local terms energy: -116.859658 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -319.393358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.393358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.393358 (E_RNA) where: Base-Base interactions energy: -195.794 where: short stacking energy: -78.220 Base-Backbone interact. energy: -0.664 local terms energy: -122.935000 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -220.221703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.221703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.221703 (E_RNA) where: Base-Base interactions energy: -105.461 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.302 local terms energy: -114.458616 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -15.923 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -140.260038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.260038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.260038 (E_RNA) where: Base-Base interactions energy: -55.460 where: short stacking energy: -38.003 Base-Backbone interact. energy: 1.560 local terms energy: -86.359988 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: 9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -140.545244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.545244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.545244 (E_RNA) where: Base-Base interactions energy: -46.370 where: short stacking energy: -27.444 Base-Backbone interact. energy: -0.330 local terms energy: -93.845193 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -7.532 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -127.204078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.204078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.204078 (E_RNA) where: Base-Base interactions energy: -38.526 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.204 local terms energy: -88.474856 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -8.920 flat angles P-C4'-P energy: -19.878 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -478.766081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.766081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.766081 (E_RNA) where: Base-Base interactions energy: -326.015 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.529 local terms energy: -152.222219 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -434.493931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.493931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.493931 (E_RNA) where: Base-Base interactions energy: -286.439 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.435 local terms energy: -147.620279 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -43.208 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -421.912617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.912617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.912617 (E_RNA) where: Base-Base interactions energy: -289.840 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.584 local terms energy: -131.489074 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -37.018 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: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -366.324398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.324398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.324398 (E_RNA) where: Base-Base interactions energy: -237.556 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.053 local terms energy: -128.715792 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -329.976053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.976053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.976053 (E_RNA) where: Base-Base interactions energy: -211.770 where: short stacking energy: -96.887 Base-Backbone interact. energy: -0.208 local terms energy: -117.998541 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -321.870828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.870828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.870828 (E_RNA) where: Base-Base interactions energy: -215.858 where: short stacking energy: -88.808 Base-Backbone interact. energy: -1.391 local terms energy: -104.621800 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -227.520314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.520314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.520314 (E_RNA) where: Base-Base interactions energy: -116.124 where: short stacking energy: -62.391 Base-Backbone interact. energy: -1.803 local terms energy: -109.593672 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.388 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -156.591087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.591087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.591087 (E_RNA) where: Base-Base interactions energy: -60.026 where: short stacking energy: -34.222 Base-Backbone interact. energy: -0.610 local terms energy: -95.955673 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: 0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -144.584157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.584157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.584157 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -39.246 Base-Backbone interact. energy: -0.258 local terms energy: -99.036737 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -3.168 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -121.790349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.790349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.790349 (E_RNA) where: Base-Base interactions energy: -42.193 where: short stacking energy: -33.057 Base-Backbone interact. energy: 1.362 local terms energy: -80.959537 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: 4.741 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: 409 Temperature: 0.900000 Total energy: -467.641598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.641598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.641598 (E_RNA) where: Base-Base interactions energy: -323.309 where: short stacking energy: -136.214 Base-Backbone interact. energy: 0.030 local terms energy: -144.363093 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -435.193578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.193578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.193578 (E_RNA) where: Base-Base interactions energy: -281.863 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.104 local terms energy: -153.226025 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -415.030980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.030980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.030980 (E_RNA) where: Base-Base interactions energy: -277.807 where: short stacking energy: -112.080 Base-Backbone interact. energy: -0.124 local terms energy: -137.099499 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -36.565 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -376.470918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.470918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.470918 (E_RNA) where: Base-Base interactions energy: -250.082 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.222 local terms energy: -126.167142 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -342.519551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.519551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.519551 (E_RNA) where: Base-Base interactions energy: -222.712 where: short stacking energy: -85.608 Base-Backbone interact. energy: -0.976 local terms energy: -118.831255 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -21.691 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -328.362329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.362329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.362329 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -92.807 Base-Backbone interact. energy: -0.201 local terms energy: -110.868498 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -212.641363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.641363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.641363 (E_RNA) where: Base-Base interactions energy: -115.537 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.087 local terms energy: -97.016556 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -9.810 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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -132.838791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.838791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.838791 (E_RNA) where: Base-Base interactions energy: -46.621 where: short stacking energy: -46.921 Base-Backbone interact. energy: -1.420 local terms energy: -84.797811 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -125.254677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.254677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.254677 (E_RNA) where: Base-Base interactions energy: -36.562 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.869 local terms energy: -87.823616 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -130.729249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.729249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.729249 (E_RNA) where: Base-Base interactions energy: -56.224 where: short stacking energy: -33.074 Base-Backbone interact. energy: -0.416 local terms energy: -74.089020 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -474.640541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.640541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.640541 (E_RNA) where: Base-Base interactions energy: -324.706 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.113 local terms energy: -149.820925 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -449.926696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.926696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.926696 (E_RNA) where: Base-Base interactions energy: -286.829 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.036 local terms energy: -163.061684 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -412.267292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.267292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.267292 (E_RNA) where: Base-Base interactions energy: -265.576 where: short stacking energy: -122.408 Base-Backbone interact. energy: -0.104 local terms energy: -146.587419 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -38.863 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -376.936943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.936943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936943 (E_RNA) where: Base-Base interactions energy: -246.907 where: short stacking energy: -103.696 Base-Backbone interact. energy: -1.278 local terms energy: -128.751192 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -365.722244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.722244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.722244 (E_RNA) where: Base-Base interactions energy: -243.232 where: short stacking energy: -97.334 Base-Backbone interact. energy: 1.852 local terms energy: -124.342406 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -349.606531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.606531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.606531 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.352 local terms energy: -115.482799 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -25.643 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -203.351862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.351862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.351862 (E_RNA) where: Base-Base interactions energy: -112.442 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.679 local terms energy: -90.230443 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -151.145888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.145888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.145888 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.127 local terms energy: -87.604003 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -129.444331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.444331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.444331 (E_RNA) where: Base-Base interactions energy: -42.919 where: short stacking energy: -37.229 Base-Backbone interact. energy: -0.442 local terms energy: -86.083865 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: 8.082 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -128.061502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.061502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.061502 (E_RNA) where: Base-Base interactions energy: -55.079 where: short stacking energy: -34.608 Base-Backbone interact. energy: 2.626 local terms energy: -75.609125 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -0.668 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -470.034589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.034589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.034589 (E_RNA) where: Base-Base interactions energy: -313.480 where: short stacking energy: -135.533 Base-Backbone interact. energy: 1.954 local terms energy: -158.507713 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -411.675718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.675718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.675718 (E_RNA) where: Base-Base interactions energy: -275.194 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.716 local terms energy: -135.765582 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -447.492243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.492243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.492243 (E_RNA) where: Base-Base interactions energy: -305.937 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.747 local terms energy: -140.808753 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -383.957239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.957239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.957239 (E_RNA) where: Base-Base interactions energy: -252.116 where: short stacking energy: -114.376 Base-Backbone interact. energy: -0.265 local terms energy: -131.576105 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -370.798740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.798740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.798740 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -108.214 Base-Backbone interact. energy: -0.657 local terms energy: -134.976674 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -340.805064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.805064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.805064 (E_RNA) where: Base-Base interactions energy: -227.146 where: short stacking energy: -99.059 Base-Backbone interact. energy: 2.995 local terms energy: -116.654331 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -140.351322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.351322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.351322 (E_RNA) where: Base-Base interactions energy: -64.044 where: short stacking energy: -58.626 Base-Backbone interact. energy: 1.483 local terms energy: -77.790228 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -7.483 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -143.494042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.494042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.494042 (E_RNA) where: Base-Base interactions energy: -54.371 where: short stacking energy: -45.877 Base-Backbone interact. energy: -1.692 local terms energy: -87.430806 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -138.690686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.690686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.690686 (E_RNA) where: Base-Base interactions energy: -57.157 where: short stacking energy: -42.385 Base-Backbone interact. energy: -1.429 local terms energy: -80.104405 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: 4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -129.116688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.116688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.116688 (E_RNA) where: Base-Base interactions energy: -53.144 where: short stacking energy: -33.602 Base-Backbone interact. energy: 4.300 local terms energy: -80.273020 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -468.447592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.447592 (E_RNA) where: Base-Base interactions energy: -321.876 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.519 local terms energy: -146.052192 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -41.287 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -412.532612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.532612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.532612 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.928 local terms energy: -147.946811 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -36.132 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -452.174271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.174271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.174271 (E_RNA) where: Base-Base interactions energy: -310.199 where: short stacking energy: -131.169 Base-Backbone interact. energy: 0.813 local terms energy: -142.788326 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -40.688 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -394.741276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.741276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.741276 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -117.478 Base-Backbone interact. energy: -0.331 local terms energy: -133.255477 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -370.017962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.017962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.017962 (E_RNA) where: Base-Base interactions energy: -251.426 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.196 local terms energy: -118.396411 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -30.586 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -364.937827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.937827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.937827 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -106.521 Base-Backbone interact. energy: -0.206 local terms energy: -120.844580 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -151.781378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.781378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.781378 (E_RNA) where: Base-Base interactions energy: -48.650 where: short stacking energy: -37.802 Base-Backbone interact. energy: -1.437 local terms energy: -101.694104 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: 0.042 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -163.682550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.682550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.682550 (E_RNA) where: Base-Base interactions energy: -81.055 where: short stacking energy: -56.041 Base-Backbone interact. energy: -0.453 local terms energy: -82.174986 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -10.672 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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -141.981100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.981100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.981100 (E_RNA) where: Base-Base interactions energy: -68.225 where: short stacking energy: -32.659 Base-Backbone interact. energy: 0.099 local terms energy: -73.854518 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: 3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -127.249919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.249919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.249919 (E_RNA) where: Base-Base interactions energy: -51.674 where: short stacking energy: -51.566 Base-Backbone interact. energy: 2.061 local terms energy: -77.637830 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -4.460 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -467.158577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.158577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.158577 (E_RNA) where: Base-Base interactions energy: -308.809 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.017 local terms energy: -158.332826 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -39.497 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: 413 Temperature: 0.950000 Total energy: -431.280895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.280895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.280895 (E_RNA) where: Base-Base interactions energy: -295.353 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.046 local terms energy: -135.882686 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -39.530 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -403.260429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.260429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.260429 (E_RNA) where: Base-Base interactions energy: -263.790 where: short stacking energy: -121.703 Base-Backbone interact. energy: 0.050 local terms energy: -139.521229 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -382.902559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.902559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.902559 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -111.395 Base-Backbone interact. energy: -0.712 local terms energy: -124.518187 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -23.890 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: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -372.550751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.550751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.550751 (E_RNA) where: Base-Base interactions energy: -232.766 where: short stacking energy: -100.707 Base-Backbone interact. energy: 1.256 local terms energy: -141.040357 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -30.379 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -343.092260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.092260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.092260 (E_RNA) where: Base-Base interactions energy: -216.917 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.329 local terms energy: -125.846577 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -169.348061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.348061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.348061 (E_RNA) where: Base-Base interactions energy: -79.170 where: short stacking energy: -47.912 Base-Backbone interact. energy: -0.948 local terms energy: -89.230122 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -172.657995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.657995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.657995 (E_RNA) where: Base-Base interactions energy: -81.063 where: short stacking energy: -53.190 Base-Backbone interact. energy: 0.090 local terms energy: -91.685477 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -131.126340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.126340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.126340 (E_RNA) where: Base-Base interactions energy: -53.487 where: short stacking energy: -40.582 Base-Backbone interact. energy: -0.713 local terms energy: -76.926660 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: 1.210 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: 413 Temperature: 1.350000 Total energy: -133.015788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.015788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.015788 (E_RNA) where: Base-Base interactions energy: -47.343 where: short stacking energy: -40.409 Base-Backbone interact. energy: 0.929 local terms energy: -86.601953 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: 1.774 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -478.675509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.675509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.675509 (E_RNA) where: Base-Base interactions energy: -330.441 where: short stacking energy: -143.827 Base-Backbone interact. energy: -1.285 local terms energy: -146.949330 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -46.666 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -464.161689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.161689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.161689 (E_RNA) where: Base-Base interactions energy: -300.443 where: short stacking energy: -139.589 Base-Backbone interact. energy: -0.004 local terms energy: -163.715233 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -385.721841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.721841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.721841 (E_RNA) where: Base-Base interactions energy: -250.465 where: short stacking energy: -112.064 Base-Backbone interact. energy: -1.438 local terms energy: -133.819059 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -350.628985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.628985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.628985 (E_RNA) where: Base-Base interactions energy: -226.019 where: short stacking energy: -101.843 Base-Backbone interact. energy: 0.332 local terms energy: -124.942448 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -364.059088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.059088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.059088 (E_RNA) where: Base-Base interactions energy: -232.165 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.501 local terms energy: -131.392550 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -31.652 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: 414 Temperature: 1.150000 Total energy: -355.220117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.220117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.220117 (E_RNA) where: Base-Base interactions energy: -233.377 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.523 local terms energy: -121.320613 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -32.864 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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -147.040359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.040359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.040359 (E_RNA) where: Base-Base interactions energy: -58.887 where: short stacking energy: -50.296 Base-Backbone interact. energy: -0.468 local terms energy: -87.685154 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -4.148 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: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -140.031517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.031517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.031517 (E_RNA) where: Base-Base interactions energy: -55.454 where: short stacking energy: -31.887 Base-Backbone interact. energy: 2.758 local terms energy: -87.335892 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -143.069453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.069453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.069453 (E_RNA) where: Base-Base interactions energy: -52.833 where: short stacking energy: -50.230 Base-Backbone interact. energy: 4.069 local terms energy: -94.305630 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -128.961919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.961919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.961919 (E_RNA) where: Base-Base interactions energy: -43.131 where: short stacking energy: -27.970 Base-Backbone interact. energy: -0.751 local terms energy: -85.079931 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: 7.115 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -478.061482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.061482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.061482 (E_RNA) where: Base-Base interactions energy: -320.313 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.657 local terms energy: -157.090876 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -45.988 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -464.831858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.831858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.831858 (E_RNA) where: Base-Base interactions energy: -302.679 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.004 local terms energy: -162.149652 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -410.709147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.709147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.709147 (E_RNA) where: Base-Base interactions energy: -262.863 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.758 local terms energy: -147.088305 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -369.296344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.296344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.296344 (E_RNA) where: Base-Base interactions energy: -237.429 where: short stacking energy: -99.564 Base-Backbone interact. energy: 0.828 local terms energy: -132.695804 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -367.139515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.139515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.139515 (E_RNA) where: Base-Base interactions energy: -232.944 where: short stacking energy: -109.399 Base-Backbone interact. energy: -0.784 local terms energy: -133.411173 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -354.911697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.911697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.911697 (E_RNA) where: Base-Base interactions energy: -234.315 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.263 local terms energy: -120.333518 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -150.002648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.002648 (E_RNA) where: Base-Base interactions energy: -57.476 where: short stacking energy: -51.948 Base-Backbone interact. energy: -0.006 local terms energy: -92.520681 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -19.481 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -150.064856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.064856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.064856 (E_RNA) where: Base-Base interactions energy: -62.432 where: short stacking energy: -46.206 Base-Backbone interact. energy: 1.226 local terms energy: -88.858903 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: 1.400 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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -146.029174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.029174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.029174 (E_RNA) where: Base-Base interactions energy: -64.656 where: short stacking energy: -44.618 Base-Backbone interact. energy: 0.065 local terms energy: -81.438674 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: 5.446 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -129.797960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.797960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.797960 (E_RNA) where: Base-Base interactions energy: -51.345 where: short stacking energy: -33.909 Base-Backbone interact. energy: -0.536 local terms energy: -77.917525 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: 0.382 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -477.876653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.876653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.876653 (E_RNA) where: Base-Base interactions energy: -321.677 where: short stacking energy: -140.482 Base-Backbone interact. energy: -1.384 local terms energy: -154.816087 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -45.137 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -448.826594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.826594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.826594 (E_RNA) where: Base-Base interactions energy: -300.917 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.003 local terms energy: -147.906476 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -395.315117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.315117 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -113.369 Base-Backbone interact. energy: -0.399 local terms energy: -141.423710 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -363.158507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.158507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158507 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -103.128 Base-Backbone interact. energy: 0.491 local terms energy: -131.487020 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -381.181592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.181592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.181592 (E_RNA) where: Base-Base interactions energy: -260.844 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.417 local terms energy: -119.920202 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -337.895694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.895694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.895694 (E_RNA) where: Base-Base interactions energy: -218.813 where: short stacking energy: -91.476 Base-Backbone interact. energy: 1.270 local terms energy: -120.352335 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -32.092 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -153.222104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.222104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.222104 (E_RNA) where: Base-Base interactions energy: -58.395 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.489 local terms energy: -94.338323 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -134.383780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.383780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.383780 (E_RNA) where: Base-Base interactions energy: -33.458 where: short stacking energy: -32.452 Base-Backbone interact. energy: -0.215 local terms energy: -100.710937 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -7.070 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -151.823317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.823317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.823317 (E_RNA) where: Base-Base interactions energy: -66.824 where: short stacking energy: -48.385 Base-Backbone interact. energy: 3.052 local terms energy: -88.051621 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -10.946 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -139.602709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.602709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.602709 (E_RNA) where: Base-Base interactions energy: -59.997 where: short stacking energy: -46.520 Base-Backbone interact. energy: -0.403 local terms energy: -79.202431 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -483.751025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.751025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.751025 (E_RNA) where: Base-Base interactions energy: -330.007 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.034 local terms energy: -153.709561 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -443.228427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.228427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.228427 (E_RNA) where: Base-Base interactions energy: -295.475 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.402 local terms energy: -147.351143 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -394.018745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.018745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.018745 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -121.300 Base-Backbone interact. energy: 1.042 local terms energy: -133.538131 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -33.316 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -378.767825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.767825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.767825 (E_RNA) where: Base-Base interactions energy: -252.781 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.566 local terms energy: -125.421014 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -345.661606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.661606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.661606 (E_RNA) where: Base-Base interactions energy: -226.526 where: short stacking energy: -97.382 Base-Backbone interact. energy: -0.258 local terms energy: -118.877378 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -25.514 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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -366.672332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.672332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.672332 (E_RNA) where: Base-Base interactions energy: -239.310 where: short stacking energy: -108.730 Base-Backbone interact. energy: -0.586 local terms energy: -126.776869 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -29.182 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -148.540458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.540458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.540458 (E_RNA) where: Base-Base interactions energy: -60.766 where: short stacking energy: -45.979 Base-Backbone interact. energy: -1.144 local terms energy: -86.630559 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: 0.207 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: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -153.597612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.597612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.597612 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -36.346 Base-Backbone interact. energy: -1.260 local terms energy: -83.812584 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -137.147816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.147816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.147816 (E_RNA) where: Base-Base interactions energy: -47.921 where: short stacking energy: -35.056 Base-Backbone interact. energy: 1.405 local terms energy: -90.632417 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: 0.573 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -131.117624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.117624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.117624 (E_RNA) where: Base-Base interactions energy: -62.033 where: short stacking energy: -45.306 Base-Backbone interact. energy: -0.561 local terms energy: -68.523677 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -483.982012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.982012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.982012 (E_RNA) where: Base-Base interactions energy: -315.322 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.024 local terms energy: -168.635830 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -442.768041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.768041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.768041 (E_RNA) where: Base-Base interactions energy: -301.047 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.162 local terms energy: -141.559539 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -42.083 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -396.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.121661 (E_RNA) where: Base-Base interactions energy: -252.350 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.263 local terms energy: -143.509469 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -40.096 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -365.470016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.470016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.470016 (E_RNA) where: Base-Base interactions energy: -229.619 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.043 local terms energy: -135.807373 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -366.294135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.294135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.294135 (E_RNA) where: Base-Base interactions energy: -240.428 where: short stacking energy: -115.190 Base-Backbone interact. energy: -0.209 local terms energy: -125.657408 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -318.757900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.757900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.757900 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -91.709 Base-Backbone interact. energy: -1.749 local terms energy: -112.011918 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -157.434444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.434444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.434444 (E_RNA) where: Base-Base interactions energy: -62.583 where: short stacking energy: -52.275 Base-Backbone interact. energy: -0.064 local terms energy: -94.787625 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -4.593 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -145.071372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.071372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.071372 (E_RNA) where: Base-Base interactions energy: -42.867 where: short stacking energy: -26.191 Base-Backbone interact. energy: -1.537 local terms energy: -100.667583 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -146.274167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.274167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.274167 (E_RNA) where: Base-Base interactions energy: -60.380 where: short stacking energy: -42.645 Base-Backbone interact. energy: 0.414 local terms energy: -86.307991 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: 0.004 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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -128.263807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.263807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.263807 (E_RNA) where: Base-Base interactions energy: -41.339 where: short stacking energy: -37.271 Base-Backbone interact. energy: -0.234 local terms energy: -86.690909 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -474.395595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.395595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395595 (E_RNA) where: Base-Base interactions energy: -321.346 where: short stacking energy: -143.013 Base-Backbone interact. energy: 1.783 local terms energy: -154.833206 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -443.198017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.198017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.198017 (E_RNA) where: Base-Base interactions energy: -287.093 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.854 local terms energy: -155.251734 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -417.248561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.248561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.248561 (E_RNA) where: Base-Base interactions energy: -277.786 where: short stacking energy: -133.672 Base-Backbone interact. energy: -0.277 local terms energy: -139.185601 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -350.412040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.412040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.412040 (E_RNA) where: Base-Base interactions energy: -221.115 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.055 local terms energy: -129.242298 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -367.466806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.466806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.466806 (E_RNA) where: Base-Base interactions energy: -244.540 where: short stacking energy: -103.619 Base-Backbone interact. energy: 0.161 local terms energy: -123.086899 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -31.986 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: 419 Temperature: 1.150000 Total energy: -321.394916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.394916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.394916 (E_RNA) where: Base-Base interactions energy: -199.219 where: short stacking energy: -82.169 Base-Backbone interact. energy: -2.661 local terms energy: -119.514859 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -23.261 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -148.748469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.748469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.748469 (E_RNA) where: Base-Base interactions energy: -48.492 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.509 local terms energy: -99.747551 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -150.254798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.254798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.254798 (E_RNA) where: Base-Base interactions energy: -67.324 where: short stacking energy: -46.718 Base-Backbone interact. energy: -0.960 local terms energy: -81.970481 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.246 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -145.598289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.598289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.598289 (E_RNA) where: Base-Base interactions energy: -59.401 where: short stacking energy: -31.887 Base-Backbone interact. energy: -0.450 local terms energy: -85.747314 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -17.909 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: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -123.129548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.129548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.129548 (E_RNA) where: Base-Base interactions energy: -46.116 where: short stacking energy: -40.593 Base-Backbone interact. energy: 0.101 local terms energy: -77.114923 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: 3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -471.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.419129 (E_RNA) where: Base-Base interactions energy: -314.153 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.031 local terms energy: -157.234893 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -431.794719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.794719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.794719 (E_RNA) where: Base-Base interactions energy: -283.392 where: short stacking energy: -124.375 Base-Backbone interact. energy: -0.324 local terms energy: -148.078201 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -415.313812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.313812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.313812 (E_RNA) where: Base-Base interactions energy: -274.560 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.044 local terms energy: -140.710187 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -378.524672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.524672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.524672 (E_RNA) where: Base-Base interactions energy: -249.337 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.037 local terms energy: -129.150523 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -34.625 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: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -382.832119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.832119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.832119 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -118.270 Base-Backbone interact. energy: -0.413 local terms energy: -125.823112 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -316.191457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.191457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.191457 (E_RNA) where: Base-Base interactions energy: -202.841 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.891 local terms energy: -112.459334 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.243 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -156.130868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.130868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.130868 (E_RNA) where: Base-Base interactions energy: -82.080 where: short stacking energy: -35.783 Base-Backbone interact. energy: -0.564 local terms energy: -73.486161 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: 4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -154.368081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.368081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.368081 (E_RNA) where: Base-Base interactions energy: -74.540 where: short stacking energy: -46.732 Base-Backbone interact. energy: -0.424 local terms energy: -79.404576 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -138.325540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.325540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.325540 (E_RNA) where: Base-Base interactions energy: -51.954 where: short stacking energy: -52.654 Base-Backbone interact. energy: -0.697 local terms energy: -85.673871 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -5.483 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -126.706305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.706305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.706305 (E_RNA) where: Base-Base interactions energy: -34.792 where: short stacking energy: -26.632 Base-Backbone interact. energy: 0.190 local terms energy: -92.104529 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: 3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -472.305207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.305207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.305207 (E_RNA) where: Base-Base interactions energy: -317.015 where: short stacking energy: -146.407 Base-Backbone interact. energy: 0.488 local terms energy: -155.777419 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.532 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: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -423.535738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.535738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.535738 (E_RNA) where: Base-Base interactions energy: -285.166 where: short stacking energy: -130.560 Base-Backbone interact. energy: -1.940 local terms energy: -136.429866 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -35.416 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -421.410593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.410593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.410593 (E_RNA) where: Base-Base interactions energy: -281.035 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.010 local terms energy: -140.365735 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -381.677307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.677307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.677307 (E_RNA) where: Base-Base interactions energy: -250.379 where: short stacking energy: -96.320 Base-Backbone interact. energy: -0.077 local terms energy: -131.220922 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -377.505940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505940 (E_RNA) where: Base-Base interactions energy: -241.658 where: short stacking energy: -110.503 Base-Backbone interact. energy: -0.242 local terms energy: -135.606798 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -327.446849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.446849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.446849 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -95.523 Base-Backbone interact. energy: -0.486 local terms energy: -109.838455 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -220.357225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.357225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.357225 (E_RNA) where: Base-Base interactions energy: -134.404 where: short stacking energy: -57.549 Base-Backbone interact. energy: -0.154 local terms energy: -85.799886 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -145.707392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.707392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.707392 (E_RNA) where: Base-Base interactions energy: -61.850 where: short stacking energy: -46.041 Base-Backbone interact. energy: -0.716 local terms energy: -83.141482 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -141.218782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.218782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.218782 (E_RNA) where: Base-Base interactions energy: -52.741 where: short stacking energy: -39.267 Base-Backbone interact. energy: -0.069 local terms energy: -88.408480 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: 0.996 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -121.529703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.529703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.529703 (E_RNA) where: Base-Base interactions energy: -39.449 where: short stacking energy: -29.233 Base-Backbone interact. energy: -1.247 local terms energy: -80.833716 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: 3.604 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: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -435.460147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.460147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.460147 (E_RNA) where: Base-Base interactions energy: -287.663 where: short stacking energy: -133.779 Base-Backbone interact. energy: -1.874 local terms energy: -145.923128 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -41.056 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -465.459984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.459984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.459984 (E_RNA) where: Base-Base interactions energy: -317.221 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.182 local terms energy: -148.056652 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -438.098058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.098058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.098058 (E_RNA) where: Base-Base interactions energy: -290.354 where: short stacking energy: -135.672 Base-Backbone interact. energy: -0.080 local terms energy: -147.664140 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -367.494358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.494358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.494358 (E_RNA) where: Base-Base interactions energy: -235.311 where: short stacking energy: -104.764 Base-Backbone interact. energy: 0.003 local terms energy: -132.185759 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -381.423589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.423589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.423589 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -110.831 Base-Backbone interact. energy: -0.078 local terms energy: -138.661274 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -321.051367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.051367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051367 (E_RNA) where: Base-Base interactions energy: -206.453 where: short stacking energy: -73.956 Base-Backbone interact. energy: -0.396 local terms energy: -114.202376 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -20.193 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: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -233.090574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.090574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.090574 (E_RNA) where: Base-Base interactions energy: -137.217 where: short stacking energy: -50.883 Base-Backbone interact. energy: 4.265 local terms energy: -100.139250 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -15.261 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: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -133.091526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.091526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.091526 (E_RNA) where: Base-Base interactions energy: -51.225 where: short stacking energy: -38.121 Base-Backbone interact. energy: -0.430 local terms energy: -81.436798 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: 3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -146.123731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.123731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.123731 (E_RNA) where: Base-Base interactions energy: -60.187 where: short stacking energy: -60.058 Base-Backbone interact. energy: 0.764 local terms energy: -86.700983 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -148.307141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.307141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.307141 (E_RNA) where: Base-Base interactions energy: -61.388 where: short stacking energy: -45.839 Base-Backbone interact. energy: -0.718 local terms energy: -86.200833 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -450.637050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.637050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.637050 (E_RNA) where: Base-Base interactions energy: -295.733 where: short stacking energy: -140.713 Base-Backbone interact. energy: -1.343 local terms energy: -153.561494 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -467.603344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.603344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.603344 (E_RNA) where: Base-Base interactions energy: -312.504 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.614 local terms energy: -154.484827 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -442.286072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.286072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.286072 (E_RNA) where: Base-Base interactions energy: -299.466 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.238 local terms energy: -142.582704 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -47.018 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -374.449250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.449250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.449250 (E_RNA) where: Base-Base interactions energy: -241.490 where: short stacking energy: -108.942 Base-Backbone interact. energy: -1.448 local terms energy: -131.511283 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -372.006092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.006092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.006092 (E_RNA) where: Base-Base interactions energy: -239.968 where: short stacking energy: -102.044 Base-Backbone interact. energy: -0.599 local terms energy: -131.438157 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -28.747 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -318.269401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.269401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.269401 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -77.370 Base-Backbone interact. energy: -0.302 local terms energy: -115.526210 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -229.376373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.376373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.376373 (E_RNA) where: Base-Base interactions energy: -133.701 where: short stacking energy: -57.062 Base-Backbone interact. energy: -1.003 local terms energy: -94.672554 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -10.580 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: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -134.257977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.257977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.257977 (E_RNA) where: Base-Base interactions energy: -41.442 where: short stacking energy: -31.920 Base-Backbone interact. energy: -0.532 local terms energy: -92.283732 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -152.403064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.403064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.403064 (E_RNA) where: Base-Base interactions energy: -63.494 where: short stacking energy: -59.264 Base-Backbone interact. energy: 0.578 local terms energy: -89.487490 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -2.925 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -132.143489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.143489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.143489 (E_RNA) where: Base-Base interactions energy: -44.754 where: short stacking energy: -41.111 Base-Backbone interact. energy: -1.305 local terms energy: -86.084512 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -462.078216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.078216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.078216 (E_RNA) where: Base-Base interactions energy: -313.889 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.516 local terms energy: -147.673507 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -431.296928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.296928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.296928 (E_RNA) where: Base-Base interactions energy: -286.356 where: short stacking energy: -133.052 Base-Backbone interact. energy: -0.839 local terms energy: -144.101940 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -396.448038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.448038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.448038 (E_RNA) where: Base-Base interactions energy: -259.244 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.882 local terms energy: -136.321812 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -40.464 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -419.334130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.334130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.334130 (E_RNA) where: Base-Base interactions energy: -295.474 where: short stacking energy: -130.226 Base-Backbone interact. energy: -0.801 local terms energy: -123.059593 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -373.587633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.587633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587633 (E_RNA) where: Base-Base interactions energy: -239.701 where: short stacking energy: -108.053 Base-Backbone interact. energy: -0.140 local terms energy: -133.746731 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -320.837147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.837147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.837147 (E_RNA) where: Base-Base interactions energy: -205.630 where: short stacking energy: -86.882 Base-Backbone interact. energy: -0.454 local terms energy: -114.752601 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -23.682 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: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -208.586863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.586863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.586863 (E_RNA) where: Base-Base interactions energy: -116.140 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.345 local terms energy: -92.101551 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -13.171 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: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -148.651856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.651856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.651856 (E_RNA) where: Base-Base interactions energy: -44.576 where: short stacking energy: -40.735 Base-Backbone interact. energy: 3.688 local terms energy: -107.763621 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -132.049842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.049842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.049842 (E_RNA) where: Base-Base interactions energy: -53.364 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.669 local terms energy: -78.016557 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -2.990 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -140.032056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.032056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.032056 (E_RNA) where: Base-Base interactions energy: -40.632 where: short stacking energy: -40.396 Base-Backbone interact. energy: -1.066 local terms energy: -98.334683 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -14.435 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -467.448005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.448005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.448005 (E_RNA) where: Base-Base interactions energy: -324.519 where: short stacking energy: -139.433 Base-Backbone interact. energy: -0.277 local terms energy: -142.652275 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -39.433 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -442.015270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.015270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.015270 (E_RNA) where: Base-Base interactions energy: -288.276 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.545 local terms energy: -153.194489 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -406.536359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.536359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.536359 (E_RNA) where: Base-Base interactions energy: -265.657 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.055 local terms energy: -140.824167 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -421.244902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.244902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.244902 (E_RNA) where: Base-Base interactions energy: -278.009 where: short stacking energy: -124.400 Base-Backbone interact. energy: 1.083 local terms energy: -144.318829 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -356.018090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.018090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.018090 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -92.487 Base-Backbone interact. energy: -1.000 local terms energy: -128.987316 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -26.992 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -330.179678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.179678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.179678 (E_RNA) where: Base-Base interactions energy: -215.376 where: short stacking energy: -89.212 Base-Backbone interact. energy: -0.809 local terms energy: -113.994329 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -216.278352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.278352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.278352 (E_RNA) where: Base-Base interactions energy: -100.110 where: short stacking energy: -54.749 Base-Backbone interact. energy: -0.308 local terms energy: -115.861088 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -18.408 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -140.642070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.642070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.642070 (E_RNA) where: Base-Base interactions energy: -51.459 where: short stacking energy: -46.410 Base-Backbone interact. energy: 1.700 local terms energy: -90.882920 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -1.247 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: 425 Temperature: 1.300000 Total energy: -145.787407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.787407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.787407 (E_RNA) where: Base-Base interactions energy: -61.456 where: short stacking energy: -40.734 Base-Backbone interact. energy: -0.047 local terms energy: -84.283862 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -14.966 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -138.942508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.942508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.942508 (E_RNA) where: Base-Base interactions energy: -64.282 where: short stacking energy: -43.346 Base-Backbone interact. energy: -0.235 local terms energy: -74.425057 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -4.060 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -474.090329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.090329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.090329 (E_RNA) where: Base-Base interactions energy: -321.769 where: short stacking energy: -131.307 Base-Backbone interact. energy: 1.115 local terms energy: -153.436265 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -45.126 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -437.823316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.823316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.823316 (E_RNA) where: Base-Base interactions energy: -296.280 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.377 local terms energy: -141.166507 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -431.642004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.642004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.642004 (E_RNA) where: Base-Base interactions energy: -282.983 where: short stacking energy: -140.050 Base-Backbone interact. energy: -0.129 local terms energy: -148.529926 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -47.498 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: 426 Temperature: 1.050000 Total energy: -409.241692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.241692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.241692 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.089 local terms energy: -143.746929 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -37.372 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -358.604602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.604602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.604602 (E_RNA) where: Base-Base interactions energy: -229.023 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.703 local terms energy: -128.878106 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -33.382 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: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -343.929517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.929517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.929517 (E_RNA) where: Base-Base interactions energy: -213.367 where: short stacking energy: -97.500 Base-Backbone interact. energy: 0.188 local terms energy: -130.751192 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -236.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.301491 (E_RNA) where: Base-Base interactions energy: -130.290 where: short stacking energy: -64.536 Base-Backbone interact. energy: -1.167 local terms energy: -104.845011 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -11.534 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -163.422549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.422549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.422549 (E_RNA) where: Base-Base interactions energy: -61.564 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.951 local terms energy: -100.907416 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -4.758 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: 426 Temperature: 1.300000 Total energy: -132.835017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.835017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.835017 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -37.667 Base-Backbone interact. energy: -1.062 local terms energy: -78.527602 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -6.780 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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -129.046562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.046562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.046562 (E_RNA) where: Base-Base interactions energy: -53.615 where: short stacking energy: -29.768 Base-Backbone interact. energy: 0.068 local terms energy: -75.499098 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: 9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -487.657490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.657490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.657490 (E_RNA) where: Base-Base interactions energy: -331.177 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.075 local terms energy: -156.404805 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -43.671 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -427.577124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.577124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.577124 (E_RNA) where: Base-Base interactions energy: -282.071 where: short stacking energy: -126.487 Base-Backbone interact. energy: -0.856 local terms energy: -144.650198 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -41.072 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -428.578116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.578116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.578116 (E_RNA) where: Base-Base interactions energy: -273.242 where: short stacking energy: -131.535 Base-Backbone interact. energy: 1.353 local terms energy: -156.689184 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -389.827372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.827372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.827372 (E_RNA) where: Base-Base interactions energy: -252.617 where: short stacking energy: -112.438 Base-Backbone interact. energy: -2.882 local terms energy: -134.328339 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -369.703883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.703883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.703883 (E_RNA) where: Base-Base interactions energy: -230.346 where: short stacking energy: -94.130 Base-Backbone interact. energy: -1.560 local terms energy: -137.798580 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -26.479 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -344.416169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.416169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.416169 (E_RNA) where: Base-Base interactions energy: -228.447 where: short stacking energy: -92.123 Base-Backbone interact. energy: 0.306 local terms energy: -116.276057 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -233.088880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.088880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.088880 (E_RNA) where: Base-Base interactions energy: -117.271 where: short stacking energy: -71.233 Base-Backbone interact. energy: 1.566 local terms energy: -117.384508 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -141.699135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.699135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.699135 (E_RNA) where: Base-Base interactions energy: -50.390 where: short stacking energy: -44.902 Base-Backbone interact. energy: 0.252 local terms energy: -91.561375 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -133.951796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.951796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.951796 (E_RNA) where: Base-Base interactions energy: -56.840 where: short stacking energy: -31.253 Base-Backbone interact. energy: 2.348 local terms energy: -79.459664 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: 4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -147.204821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.204821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.204821 (E_RNA) where: Base-Base interactions energy: -46.286 where: short stacking energy: -38.997 Base-Backbone interact. energy: -0.468 local terms energy: -100.451039 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -478.164780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.164780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.164780 (E_RNA) where: Base-Base interactions energy: -324.179 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.378 local terms energy: -153.607045 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -417.508019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.508019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.508019 (E_RNA) where: Base-Base interactions energy: -279.562 where: short stacking energy: -120.690 Base-Backbone interact. energy: -0.316 local terms energy: -137.629945 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -414.370298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.370298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.370298 (E_RNA) where: Base-Base interactions energy: -270.780 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.348 local terms energy: -143.242888 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -385.453656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.453656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.453656 (E_RNA) where: Base-Base interactions energy: -239.863 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.200 local terms energy: -145.390567 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -361.535901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.535901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.535901 (E_RNA) where: Base-Base interactions energy: -245.433 where: short stacking energy: -103.478 Base-Backbone interact. energy: -0.099 local terms energy: -116.004020 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -330.498773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.498773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.498773 (E_RNA) where: Base-Base interactions energy: -211.180 where: short stacking energy: -92.036 Base-Backbone interact. energy: -0.057 local terms energy: -119.262079 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -22.589 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: 428 Temperature: 1.200000 Total energy: -214.098361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.098361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.098361 (E_RNA) where: Base-Base interactions energy: -115.390 where: short stacking energy: -65.518 Base-Backbone interact. energy: 0.283 local terms energy: -98.991638 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -150.810973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.810973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.810973 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.152 local terms energy: -87.352471 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -7.044 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -125.935604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.935604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.935604 (E_RNA) where: Base-Base interactions energy: -40.220 where: short stacking energy: -24.536 Base-Backbone interact. energy: -0.226 local terms energy: -85.489755 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: 6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -135.720699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.720699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.720699 (E_RNA) where: Base-Base interactions energy: -47.229 where: short stacking energy: -33.664 Base-Backbone interact. energy: 0.215 local terms energy: -88.706367 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -475.989692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.989692 (E_RNA) where: Base-Base interactions energy: -319.882 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.002 local terms energy: -156.105552 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -44.135 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -430.840810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.840810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.840810 (E_RNA) where: Base-Base interactions energy: -287.172 where: short stacking energy: -128.946 Base-Backbone interact. energy: 0.083 local terms energy: -143.752096 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -407.532972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.532972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.532972 (E_RNA) where: Base-Base interactions energy: -267.888 where: short stacking energy: -116.705 Base-Backbone interact. energy: 0.268 local terms energy: -139.913225 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -33.664 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: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -385.246037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.246037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246037 (E_RNA) where: Base-Base interactions energy: -249.459 where: short stacking energy: -107.141 Base-Backbone interact. energy: -0.005 local terms energy: -135.782262 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -362.179354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.179354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.179354 (E_RNA) where: Base-Base interactions energy: -238.464 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.135 local terms energy: -123.580625 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -330.990561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.990561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.990561 (E_RNA) where: Base-Base interactions energy: -212.672 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.551 local terms energy: -117.767240 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -25.859 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: 429 Temperature: 1.200000 Total energy: -209.785287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.785287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.785287 (E_RNA) where: Base-Base interactions energy: -107.625 where: short stacking energy: -57.417 Base-Backbone interact. energy: -1.081 local terms energy: -101.078611 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -16.135 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -129.885007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.885007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.885007 (E_RNA) where: Base-Base interactions energy: -41.173 where: short stacking energy: -39.423 Base-Backbone interact. energy: 0.793 local terms energy: -89.504273 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: 4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -130.813189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.813189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.813189 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -41.546 Base-Backbone interact. energy: -0.234 local terms energy: -85.103238 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -7.747 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -116.450287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.450287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.450287 (E_RNA) where: Base-Base interactions energy: -30.692 where: short stacking energy: -23.633 Base-Backbone interact. energy: -1.002 local terms energy: -84.756558 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.992 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: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -439.047983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.047983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.047983 (E_RNA) where: Base-Base interactions energy: -293.484 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.287 local terms energy: -145.276854 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -462.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.585615 (E_RNA) where: Base-Base interactions energy: -307.390 where: short stacking energy: -132.915 Base-Backbone interact. energy: -0.004 local terms energy: -155.192511 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -410.850104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.850104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.850104 (E_RNA) where: Base-Base interactions energy: -281.182 where: short stacking energy: -126.362 Base-Backbone interact. energy: 0.179 local terms energy: -129.846831 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -35.249 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: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -378.509469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.509469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.509469 (E_RNA) where: Base-Base interactions energy: -246.080 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.277 local terms energy: -132.152313 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -374.575916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.575916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.575916 (E_RNA) where: Base-Base interactions energy: -239.170 where: short stacking energy: -115.731 Base-Backbone interact. energy: 0.853 local terms energy: -136.258824 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -331.993452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.993452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.993452 (E_RNA) where: Base-Base interactions energy: -208.350 where: short stacking energy: -82.160 Base-Backbone interact. energy: -0.326 local terms energy: -123.317145 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -24.305 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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -159.804269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.804269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.804269 (E_RNA) where: Base-Base interactions energy: -70.421 where: short stacking energy: -44.520 Base-Backbone interact. energy: 3.108 local terms energy: -92.491063 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -14.235 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -204.419440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.419440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.419440 (E_RNA) where: Base-Base interactions energy: -99.944 where: short stacking energy: -59.365 Base-Backbone interact. energy: 0.335 local terms energy: -104.809953 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -13.945 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -150.890668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.890668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.890668 (E_RNA) where: Base-Base interactions energy: -58.312 where: short stacking energy: -49.645 Base-Backbone interact. energy: -0.760 local terms energy: -91.819288 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -173.872665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.872665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.872665 (E_RNA) where: Base-Base interactions energy: -97.264 where: short stacking energy: -43.732 Base-Backbone interact. energy: -0.787 local terms energy: -75.821768 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.148 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -423.553531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.553531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.553531 (E_RNA) where: Base-Base interactions energy: -285.914 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.592 local terms energy: -137.047494 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -32.508 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: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -462.942816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.942816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.942816 (E_RNA) where: Base-Base interactions energy: -310.312 where: short stacking energy: -143.022 Base-Backbone interact. energy: -0.002 local terms energy: -152.628633 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -414.799023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.799023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.799023 (E_RNA) where: Base-Base interactions energy: -286.153 where: short stacking energy: -130.064 Base-Backbone interact. energy: 0.344 local terms energy: -128.990256 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -42.634 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -350.924352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924352 (E_RNA) where: Base-Base interactions energy: -215.864 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.662 local terms energy: -134.398073 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -373.162069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.162069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.162069 (E_RNA) where: Base-Base interactions energy: -241.880 where: short stacking energy: -111.286 Base-Backbone interact. energy: 0.274 local terms energy: -131.555975 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -337.173414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.173414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.173414 (E_RNA) where: Base-Base interactions energy: -226.733 where: short stacking energy: -93.993 Base-Backbone interact. energy: -1.034 local terms energy: -109.406341 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -170.208709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.208709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.208709 (E_RNA) where: Base-Base interactions energy: -64.578 where: short stacking energy: -40.365 Base-Backbone interact. energy: -3.391 local terms energy: -102.240301 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -9.434 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -218.008962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.008962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.008962 (E_RNA) where: Base-Base interactions energy: -117.736 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.263 local terms energy: -100.009975 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -135.978498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.978498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.978498 (E_RNA) where: Base-Base interactions energy: -42.572 where: short stacking energy: -42.572 Base-Backbone interact. energy: 0.406 local terms energy: -93.812595 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -180.577947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.577947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.577947 (E_RNA) where: Base-Base interactions energy: -96.116 where: short stacking energy: -55.607 Base-Backbone interact. energy: -1.127 local terms energy: -83.335294 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.874 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -472.867302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.867302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.867302 (E_RNA) where: Base-Base interactions energy: -321.222 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.006 local terms energy: -151.639554 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -432.903931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.903931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.903931 (E_RNA) where: Base-Base interactions energy: -288.959 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.524 local terms energy: -143.420230 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -396.120412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.120412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.120412 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -113.778 Base-Backbone interact. energy: -0.715 local terms energy: -137.518843 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -389.269302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.269302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.269302 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -122.025 Base-Backbone interact. energy: -1.357 local terms energy: -131.387636 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -35.298 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -343.058388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058388 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -91.377 Base-Backbone interact. energy: -0.506 local terms energy: -119.406305 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -329.272713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.272713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.272713 (E_RNA) where: Base-Base interactions energy: -203.610 where: short stacking energy: -91.040 Base-Backbone interact. energy: -0.665 local terms energy: -124.997980 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -224.596274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.596274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.596274 (E_RNA) where: Base-Base interactions energy: -114.845 where: short stacking energy: -67.643 Base-Backbone interact. energy: 1.508 local terms energy: -111.259356 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -9.952 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -159.132881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.132881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.132881 (E_RNA) where: Base-Base interactions energy: -64.005 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.890 local terms energy: -94.237685 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -175.503730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.503730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.503730 (E_RNA) where: Base-Base interactions energy: -77.796 where: short stacking energy: -55.801 Base-Backbone interact. energy: -0.097 local terms energy: -97.610047 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -127.876155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.876155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.876155 (E_RNA) where: Base-Base interactions energy: -51.410 where: short stacking energy: -36.616 Base-Backbone interact. energy: 0.471 local terms energy: -76.937291 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: 6.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -475.396294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.396294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.396294 (E_RNA) where: Base-Base interactions energy: -316.531 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.624 local terms energy: -158.241668 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -45.587 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -440.268392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.268392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.268392 (E_RNA) where: Base-Base interactions energy: -290.537 where: short stacking energy: -139.422 Base-Backbone interact. energy: -0.948 local terms energy: -148.783086 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -415.550758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.550758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.550758 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.012 local terms energy: -150.201923 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -382.729280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.729280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.729280 (E_RNA) where: Base-Base interactions energy: -246.817 where: short stacking energy: -101.838 Base-Backbone interact. energy: -1.105 local terms energy: -134.806747 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -360.099275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.099275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.099275 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.152 local terms energy: -120.040390 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -26.441 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -350.624178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.624178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.624178 (E_RNA) where: Base-Base interactions energy: -234.041 where: short stacking energy: -105.293 Base-Backbone interact. energy: -0.300 local terms energy: -116.283702 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -227.347817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.347817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.347817 (E_RNA) where: Base-Base interactions energy: -118.822 where: short stacking energy: -64.314 Base-Backbone interact. energy: -0.737 local terms energy: -107.788625 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -148.965369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.965369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.965369 (E_RNA) where: Base-Base interactions energy: -65.440 where: short stacking energy: -39.026 Base-Backbone interact. energy: 1.116 local terms energy: -84.642029 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -144.573955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.573955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.573955 (E_RNA) where: Base-Base interactions energy: -52.065 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.095 local terms energy: -92.413239 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.519 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -128.932841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.932841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.932841 (E_RNA) where: Base-Base interactions energy: -39.594 where: short stacking energy: -32.201 Base-Backbone interact. energy: 0.030 local terms energy: -89.368426 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -20.073 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: 434 Temperature: 0.900000 Total energy: -474.006602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.006602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.006602 (E_RNA) where: Base-Base interactions energy: -316.173 where: short stacking energy: -144.121 Base-Backbone interact. energy: -0.006 local terms energy: -157.826745 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.630 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: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -442.509957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.509957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.509957 (E_RNA) where: Base-Base interactions energy: -286.045 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.553 local terms energy: -155.912099 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -407.403237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.403237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.403237 (E_RNA) where: Base-Base interactions energy: -272.499 where: short stacking energy: -126.608 Base-Backbone interact. energy: -0.252 local terms energy: -134.652431 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -365.947044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.947044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.947044 (E_RNA) where: Base-Base interactions energy: -237.846 where: short stacking energy: -105.560 Base-Backbone interact. energy: 1.095 local terms energy: -129.195519 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -29.998 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: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -371.147594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.147594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.147594 (E_RNA) where: Base-Base interactions energy: -244.838 where: short stacking energy: -106.177 Base-Backbone interact. energy: -1.171 local terms energy: -125.138967 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -27.123 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: 434 Temperature: 1.150000 Total energy: -342.828865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.828865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.828865 (E_RNA) where: Base-Base interactions energy: -224.669 where: short stacking energy: -88.500 Base-Backbone interact. energy: -0.555 local terms energy: -117.604948 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -215.327917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.327917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.327917 (E_RNA) where: Base-Base interactions energy: -107.957 where: short stacking energy: -58.968 Base-Backbone interact. energy: -0.757 local terms energy: -106.614525 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -9.576 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -159.505834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.505834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.505834 (E_RNA) where: Base-Base interactions energy: -59.524 where: short stacking energy: -48.603 Base-Backbone interact. energy: -0.555 local terms energy: -99.427377 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -162.151504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.151504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.151504 (E_RNA) where: Base-Base interactions energy: -92.810 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.100 local terms energy: -69.242071 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -5.430 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -118.292851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.292851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.292851 (E_RNA) where: Base-Base interactions energy: -39.439 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.362 local terms energy: -78.492076 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: 2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -479.387496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.387496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.387496 (E_RNA) where: Base-Base interactions energy: -327.834 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.237 local terms energy: -151.316929 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -46.811 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -457.342568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.342568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.342568 (E_RNA) where: Base-Base interactions energy: -294.665 where: short stacking energy: -143.488 Base-Backbone interact. energy: -1.188 local terms energy: -161.490102 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -424.653210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.653210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.653210 (E_RNA) where: Base-Base interactions energy: -269.431 where: short stacking energy: -124.178 Base-Backbone interact. energy: 0.171 local terms energy: -155.392542 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -385.118985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.118985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.118985 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -101.569 Base-Backbone interact. energy: -0.834 local terms energy: -130.390930 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -31.620 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -391.900205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.900205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.900205 (E_RNA) where: Base-Base interactions energy: -247.862 where: short stacking energy: -118.638 Base-Backbone interact. energy: 0.196 local terms energy: -144.234196 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -37.725 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: 435 Temperature: 1.150000 Total energy: -343.049591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.049591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.049591 (E_RNA) where: Base-Base interactions energy: -225.820 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.813 local terms energy: -116.415930 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -23.497 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: 435 Temperature: 1.200000 Total energy: -199.892738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.892738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.892738 (E_RNA) where: Base-Base interactions energy: -99.930 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.154 local terms energy: -99.808413 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -154.039267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.039267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.039267 (E_RNA) where: Base-Base interactions energy: -69.336 where: short stacking energy: -54.420 Base-Backbone interact. energy: -0.635 local terms energy: -84.068554 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -140.107501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.107501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.107501 (E_RNA) where: Base-Base interactions energy: -56.538 where: short stacking energy: -36.860 Base-Backbone interact. energy: 1.589 local terms energy: -85.158835 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: 0.445 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -127.345866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.345866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.345866 (E_RNA) where: Base-Base interactions energy: -42.754 where: short stacking energy: -40.363 Base-Backbone interact. energy: -0.245 local terms energy: -84.346223 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -11.307 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: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -482.719435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.719435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.719435 (E_RNA) where: Base-Base interactions energy: -334.009 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.450 local terms energy: -148.261084 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -439.896395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.896395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.896395 (E_RNA) where: Base-Base interactions energy: -287.131 where: short stacking energy: -128.338 Base-Backbone interact. energy: -0.913 local terms energy: -151.852397 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -409.082634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.082634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.082634 (E_RNA) where: Base-Base interactions energy: -264.593 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.552 local terms energy: -143.937035 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -368.700798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.700798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.700798 (E_RNA) where: Base-Base interactions energy: -242.372 where: short stacking energy: -106.581 Base-Backbone interact. energy: -0.547 local terms energy: -125.781766 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -365.932991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.932991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.932991 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -102.824 Base-Backbone interact. energy: 0.151 local terms energy: -114.569849 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -31.454 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -355.539867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.539867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.539867 (E_RNA) where: Base-Base interactions energy: -224.094 where: short stacking energy: -97.850 Base-Backbone interact. energy: -0.110 local terms energy: -131.336099 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -203.441943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.441943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.441943 (E_RNA) where: Base-Base interactions energy: -98.735 where: short stacking energy: -61.136 Base-Backbone interact. energy: -0.176 local terms energy: -104.530353 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -12.028 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -150.879110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.879110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.879110 (E_RNA) where: Base-Base interactions energy: -61.865 where: short stacking energy: -46.539 Base-Backbone interact. energy: -0.792 local terms energy: -88.222347 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -155.553364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.553364 (E_RNA) where: Base-Base interactions energy: -73.464 where: short stacking energy: -37.412 Base-Backbone interact. energy: 0.580 local terms energy: -82.669111 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -9.733 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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -115.084198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.084198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.084198 (E_RNA) where: Base-Base interactions energy: -35.307 where: short stacking energy: -26.672 Base-Backbone interact. energy: -0.496 local terms energy: -79.281625 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -485.893876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893876 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -140.686 Base-Backbone interact. energy: -0.021 local terms energy: -156.835482 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -437.494311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.494311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.494311 (E_RNA) where: Base-Base interactions energy: -283.050 where: short stacking energy: -129.966 Base-Backbone interact. energy: -1.086 local terms energy: -153.357989 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -426.995055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.995055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.995055 (E_RNA) where: Base-Base interactions energy: -275.565 where: short stacking energy: -125.825 Base-Backbone interact. energy: 0.488 local terms energy: -151.918046 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -356.599103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.599103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.599103 (E_RNA) where: Base-Base interactions energy: -244.575 where: short stacking energy: -99.208 Base-Backbone interact. energy: 1.345 local terms energy: -113.368856 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -353.802778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.802778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.802778 (E_RNA) where: Base-Base interactions energy: -226.755 where: short stacking energy: -100.703 Base-Backbone interact. energy: -1.337 local terms energy: -125.710913 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -29.203 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -371.465593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.465593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.465593 (E_RNA) where: Base-Base interactions energy: -230.669 where: short stacking energy: -99.650 Base-Backbone interact. energy: 0.331 local terms energy: -141.127155 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -217.399764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.399764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.399764 (E_RNA) where: Base-Base interactions energy: -124.954 where: short stacking energy: -61.486 Base-Backbone interact. energy: 0.278 local terms energy: -92.724299 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.729 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: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -138.158085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.158085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.158085 (E_RNA) where: Base-Base interactions energy: -47.192 where: short stacking energy: -34.933 Base-Backbone interact. energy: -0.840 local terms energy: -90.126067 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -134.429093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.429093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.429093 (E_RNA) where: Base-Base interactions energy: -54.291 where: short stacking energy: -25.822 Base-Backbone interact. energy: -1.484 local terms energy: -78.653538 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -13.767 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -126.226458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.226458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.226458 (E_RNA) where: Base-Base interactions energy: -39.485 where: short stacking energy: -36.607 Base-Backbone interact. energy: -1.609 local terms energy: -85.132804 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -481.967142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.967142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.967142 (E_RNA) where: Base-Base interactions energy: -318.920 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.525 local terms energy: -162.522088 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -440.642782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.642782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.642782 (E_RNA) where: Base-Base interactions energy: -295.987 where: short stacking energy: -131.692 Base-Backbone interact. energy: -0.806 local terms energy: -143.849285 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -40.415 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -367.411788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.411788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.411788 (E_RNA) where: Base-Base interactions energy: -242.917 where: short stacking energy: -113.849 Base-Backbone interact. energy: -0.270 local terms energy: -124.225412 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -378.085008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.085008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.085008 (E_RNA) where: Base-Base interactions energy: -261.406 where: short stacking energy: -101.926 Base-Backbone interact. energy: -1.846 local terms energy: -114.832708 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -376.766645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.766645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.766645 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.276 local terms energy: -132.123764 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -31.821 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: 438 Temperature: 1.150000 Total energy: -356.831080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.831080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.831080 (E_RNA) where: Base-Base interactions energy: -232.080 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.160 local terms energy: -124.591419 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -217.769311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.769311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.769311 (E_RNA) where: Base-Base interactions energy: -107.657 where: short stacking energy: -58.101 Base-Backbone interact. energy: -0.770 local terms energy: -109.341537 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -13.235 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: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -151.437900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.437900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.437900 (E_RNA) where: Base-Base interactions energy: -62.784 where: short stacking energy: -35.090 Base-Backbone interact. energy: -0.574 local terms energy: -88.079408 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: 2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -141.703331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.703331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.703331 (E_RNA) where: Base-Base interactions energy: -50.164 where: short stacking energy: -43.539 Base-Backbone interact. energy: -0.264 local terms energy: -91.274466 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -129.191431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.191431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.191431 (E_RNA) where: Base-Base interactions energy: -46.514 where: short stacking energy: -28.889 Base-Backbone interact. energy: -1.396 local terms energy: -81.281322 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -20.758 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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -482.408146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.408146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.408146 (E_RNA) where: Base-Base interactions energy: -326.501 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.003 local terms energy: -155.904380 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -43.168 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -440.749719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.749719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.749719 (E_RNA) where: Base-Base interactions energy: -301.677 where: short stacking energy: -135.624 Base-Backbone interact. energy: -0.735 local terms energy: -138.337560 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -390.569705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.569705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.569705 (E_RNA) where: Base-Base interactions energy: -247.393 where: short stacking energy: -116.593 Base-Backbone interact. energy: 0.655 local terms energy: -143.832135 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -388.076042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.076042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.076042 (E_RNA) where: Base-Base interactions energy: -247.338 where: short stacking energy: -122.383 Base-Backbone interact. energy: -0.422 local terms energy: -140.316380 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -378.071341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.071341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.071341 (E_RNA) where: Base-Base interactions energy: -247.612 where: short stacking energy: -103.444 Base-Backbone interact. energy: -0.050 local terms energy: -130.408836 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -365.040471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.040471 (E_RNA) where: Base-Base interactions energy: -237.804 where: short stacking energy: -105.830 Base-Backbone interact. energy: -1.148 local terms energy: -126.088461 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -225.058069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.058069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.058069 (E_RNA) where: Base-Base interactions energy: -121.307 where: short stacking energy: -54.880 Base-Backbone interact. energy: -1.006 local terms energy: -102.745494 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -142.507354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.507354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.507354 (E_RNA) where: Base-Base interactions energy: -59.800 where: short stacking energy: -19.835 Base-Backbone interact. energy: 0.006 local terms energy: -82.712998 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: 0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -149.597659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.597659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.597659 (E_RNA) where: Base-Base interactions energy: -68.556 where: short stacking energy: -42.243 Base-Backbone interact. energy: -0.936 local terms energy: -80.105373 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -133.961824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.961824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.961824 (E_RNA) where: Base-Base interactions energy: -46.766 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.448 local terms energy: -86.747950 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: 3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -481.758557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.758557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.758557 (E_RNA) where: Base-Base interactions energy: -331.255 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.053 local terms energy: -150.450664 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -434.537573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.537573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.537573 (E_RNA) where: Base-Base interactions energy: -294.213 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.032 local terms energy: -140.292702 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.355 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -419.466840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.466840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.466840 (E_RNA) where: Base-Base interactions energy: -279.927 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.073 local terms energy: -139.466901 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -360.649727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.649727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.649727 (E_RNA) where: Base-Base interactions energy: -234.332 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.360 local terms energy: -125.958083 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -395.008946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.008946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.008946 (E_RNA) where: Base-Base interactions energy: -258.563 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.531 local terms energy: -135.914721 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -359.674755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.674755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.674755 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -90.464 Base-Backbone interact. energy: 2.241 local terms energy: -121.158113 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -236.870755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.870755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.870755 (E_RNA) where: Base-Base interactions energy: -141.329 where: short stacking energy: -69.025 Base-Backbone interact. energy: -0.741 local terms energy: -94.801322 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -144.214864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.214864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.214864 (E_RNA) where: Base-Base interactions energy: -69.750 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.595 local terms energy: -73.869626 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: 5.046 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -134.284504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.284504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.284504 (E_RNA) where: Base-Base interactions energy: -45.902 where: short stacking energy: -41.270 Base-Backbone interact. energy: 2.540 local terms energy: -90.922608 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -127.961077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.961077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.961077 (E_RNA) where: Base-Base interactions energy: -34.946 where: short stacking energy: -32.864 Base-Backbone interact. energy: -1.988 local terms energy: -91.027051 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.446 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: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -475.814614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.814614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.814614 (E_RNA) where: Base-Base interactions energy: -309.184 where: short stacking energy: -149.767 Base-Backbone interact. energy: -1.767 local terms energy: -164.863001 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -436.453390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.453390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.453390 (E_RNA) where: Base-Base interactions energy: -287.470 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.511 local terms energy: -148.472570 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -44.935 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -441.643589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.643589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.643589 (E_RNA) where: Base-Base interactions energy: -295.029 where: short stacking energy: -131.820 Base-Backbone interact. energy: -0.264 local terms energy: -146.350374 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -391.612809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.612809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.612809 (E_RNA) where: Base-Base interactions energy: -259.082 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.018 local terms energy: -132.512619 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -35.117 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -349.472835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.472835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.472835 (E_RNA) where: Base-Base interactions energy: -228.057 where: short stacking energy: -106.811 Base-Backbone interact. energy: 0.004 local terms energy: -121.420076 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -375.124122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.124122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.124122 (E_RNA) where: Base-Base interactions energy: -257.332 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.254 local terms energy: -117.537829 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -27.914 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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -239.768472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.768472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.768472 (E_RNA) where: Base-Base interactions energy: -145.057 where: short stacking energy: -75.194 Base-Backbone interact. energy: 0.659 local terms energy: -95.369729 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -159.628860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.628860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.628860 (E_RNA) where: Base-Base interactions energy: -78.610 where: short stacking energy: -52.864 Base-Backbone interact. energy: -0.522 local terms energy: -80.496677 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -143.165907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.165907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.165907 (E_RNA) where: Base-Base interactions energy: -55.056 where: short stacking energy: -33.677 Base-Backbone interact. energy: 0.760 local terms energy: -88.869383 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -16.156 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -122.469813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.469813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.469813 (E_RNA) where: Base-Base interactions energy: -50.149 where: short stacking energy: -23.190 Base-Backbone interact. energy: 0.467 local terms energy: -72.788478 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: 8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -467.695001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.695001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.695001 (E_RNA) where: Base-Base interactions energy: -314.188 where: short stacking energy: -133.106 Base-Backbone interact. energy: -0.699 local terms energy: -152.807954 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -424.961071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.961071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.961071 (E_RNA) where: Base-Base interactions energy: -285.510 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.173 local terms energy: -139.278541 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.860 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -431.207311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.207311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.207311 (E_RNA) where: Base-Base interactions energy: -280.261 where: short stacking energy: -132.798 Base-Backbone interact. energy: 0.357 local terms energy: -151.302863 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -39.571 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -400.946233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.946233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.946233 (E_RNA) where: Base-Base interactions energy: -268.537 where: short stacking energy: -117.990 Base-Backbone interact. energy: -1.152 local terms energy: -131.256825 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -41.591 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -364.104582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.104582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.104582 (E_RNA) where: Base-Base interactions energy: -256.607 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.213 local terms energy: -107.283995 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -21.482 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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -338.059540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.059540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.059540 (E_RNA) where: Base-Base interactions energy: -215.960 where: short stacking energy: -97.135 Base-Backbone interact. energy: -0.339 local terms energy: -121.760146 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -209.942854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.942854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.942854 (E_RNA) where: Base-Base interactions energy: -111.237 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.626 local terms energy: -98.079507 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.209 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -169.155254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.155254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.155254 (E_RNA) where: Base-Base interactions energy: -68.258 where: short stacking energy: -52.175 Base-Backbone interact. energy: -0.184 local terms energy: -100.713746 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -6.183 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: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -138.535886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.535886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.535886 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -49.132 Base-Backbone interact. energy: -0.226 local terms energy: -77.519062 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -142.395057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.395057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.395057 (E_RNA) where: Base-Base interactions energy: -53.765 where: short stacking energy: -48.525 Base-Backbone interact. energy: -0.257 local terms energy: -88.373771 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -1.526 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -478.520722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.520722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.520722 (E_RNA) where: Base-Base interactions energy: -326.299 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.358 local terms energy: -151.863640 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -424.682940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.682940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.682940 (E_RNA) where: Base-Base interactions energy: -284.874 where: short stacking energy: -123.681 Base-Backbone interact. energy: 0.256 local terms energy: -140.064708 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -39.002 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -429.191373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.191373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.191373 (E_RNA) where: Base-Base interactions energy: -294.636 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.609 local terms energy: -133.946855 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -389.366893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.366893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.366893 (E_RNA) where: Base-Base interactions energy: -260.713 where: short stacking energy: -110.745 Base-Backbone interact. energy: -0.293 local terms energy: -128.360774 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -349.338848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.338848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.338848 (E_RNA) where: Base-Base interactions energy: -221.158 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.043 local terms energy: -128.138503 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -274.760905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.760905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.760905 (E_RNA) where: Base-Base interactions energy: -160.976 where: short stacking energy: -75.136 Base-Backbone interact. energy: -1.240 local terms energy: -112.545008 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -20.700 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -314.893369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.893369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.893369 (E_RNA) where: Base-Base interactions energy: -201.822 where: short stacking energy: -84.625 Base-Backbone interact. energy: -0.002 local terms energy: -113.069212 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -134.528202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.528202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.528202 (E_RNA) where: Base-Base interactions energy: -58.464 where: short stacking energy: -33.145 Base-Backbone interact. energy: 1.036 local terms energy: -77.100224 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: 4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -158.623586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.623586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.623586 (E_RNA) where: Base-Base interactions energy: -74.918 where: short stacking energy: -41.642 Base-Backbone interact. energy: -0.981 local terms energy: -82.724651 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -125.842271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.842271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.842271 (E_RNA) where: Base-Base interactions energy: -43.069 where: short stacking energy: -31.112 Base-Backbone interact. energy: 0.674 local terms energy: -83.447452 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -480.615078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.615078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.615078 (E_RNA) where: Base-Base interactions energy: -320.809 where: short stacking energy: -141.272 Base-Backbone interact. energy: -0.464 local terms energy: -159.342824 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -419.827247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.827247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.827247 (E_RNA) where: Base-Base interactions energy: -280.374 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.036 local terms energy: -139.416925 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -419.643189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.643189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.643189 (E_RNA) where: Base-Base interactions energy: -273.882 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.143 local terms energy: -145.618874 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -383.559380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.559380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.559380 (E_RNA) where: Base-Base interactions energy: -257.708 where: short stacking energy: -93.940 Base-Backbone interact. energy: -0.448 local terms energy: -125.403233 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -383.837277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.837277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.837277 (E_RNA) where: Base-Base interactions energy: -249.355 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.607 local terms energy: -133.874723 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -33.598 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: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -309.577326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.577326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.577326 (E_RNA) where: Base-Base interactions energy: -199.881 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.918 local terms energy: -108.778780 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -305.456074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.456074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.456074 (E_RNA) where: Base-Base interactions energy: -188.649 where: short stacking energy: -76.585 Base-Backbone interact. energy: -1.920 local terms energy: -114.887529 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -18.572 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: 444 Temperature: 1.250000 Total energy: -152.260336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.260336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.260336 (E_RNA) where: Base-Base interactions energy: -54.310 where: short stacking energy: -47.110 Base-Backbone interact. energy: -0.326 local terms energy: -97.625018 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -10.680 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -167.531498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.531498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.531498 (E_RNA) where: Base-Base interactions energy: -83.891 where: short stacking energy: -45.939 Base-Backbone interact. energy: 0.257 local terms energy: -83.897596 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -133.318246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.318246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.318246 (E_RNA) where: Base-Base interactions energy: -52.417 where: short stacking energy: -42.237 Base-Backbone interact. energy: -0.267 local terms energy: -80.634591 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -478.165886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.165886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.165886 (E_RNA) where: Base-Base interactions energy: -328.583 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.559 local terms energy: -149.023817 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -432.581626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.581626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.581626 (E_RNA) where: Base-Base interactions energy: -294.753 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.238 local terms energy: -137.590973 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -38.677 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -408.987551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.987551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.987551 (E_RNA) where: Base-Base interactions energy: -268.401 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.424 local terms energy: -140.161957 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -364.318247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.318247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318247 (E_RNA) where: Base-Base interactions energy: -246.557 where: short stacking energy: -102.948 Base-Backbone interact. energy: -0.279 local terms energy: -117.482555 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -21.470 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: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -378.074931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.074931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.074931 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -105.871 Base-Backbone interact. energy: 2.674 local terms energy: -136.346120 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -323.104442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.104442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.104442 (E_RNA) where: Base-Base interactions energy: -193.932 where: short stacking energy: -82.437 Base-Backbone interact. energy: -0.302 local terms energy: -128.869972 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -230.403492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.403492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.403492 (E_RNA) where: Base-Base interactions energy: -138.372 where: short stacking energy: -75.102 Base-Backbone interact. energy: -1.940 local terms energy: -90.092181 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: 2.080 tors. eta vs tors. theta energy: -13.677 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -173.027031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.027031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.027031 (E_RNA) where: Base-Base interactions energy: -80.570 where: short stacking energy: -49.557 Base-Backbone interact. energy: 0.746 local terms energy: -93.202611 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -6.547 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: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -165.767571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.767571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.767571 (E_RNA) where: Base-Base interactions energy: -59.665 where: short stacking energy: -50.397 Base-Backbone interact. energy: -0.191 local terms energy: -105.911856 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -124.776759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.776759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.776759 (E_RNA) where: Base-Base interactions energy: -49.094 where: short stacking energy: -35.942 Base-Backbone interact. energy: 0.601 local terms energy: -76.283950 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -2.362 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -471.871820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.871820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.871820 (E_RNA) where: Base-Base interactions energy: -319.493 where: short stacking energy: -139.219 Base-Backbone interact. energy: -0.392 local terms energy: -151.987183 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -431.309929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.309929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.309929 (E_RNA) where: Base-Base interactions energy: -285.164 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.161 local terms energy: -145.984725 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -426.183364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.183364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.183364 (E_RNA) where: Base-Base interactions energy: -273.694 where: short stacking energy: -122.280 Base-Backbone interact. energy: -2.218 local terms energy: -150.270877 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -390.734637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.734637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.734637 (E_RNA) where: Base-Base interactions energy: -257.800 where: short stacking energy: -109.848 Base-Backbone interact. energy: -0.235 local terms energy: -132.699499 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -398.200152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.200152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.200152 (E_RNA) where: Base-Base interactions energy: -259.382 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.082 local terms energy: -138.736437 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -323.003610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.003610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.003610 (E_RNA) where: Base-Base interactions energy: -200.390 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.269 local terms energy: -122.344762 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -168.723461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.723461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.723461 (E_RNA) where: Base-Base interactions energy: -69.489 where: short stacking energy: -46.332 Base-Backbone interact. energy: -0.026 local terms energy: -99.208000 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -6.471 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: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -185.254619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.254619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.254619 (E_RNA) where: Base-Base interactions energy: -89.252 where: short stacking energy: -56.841 Base-Backbone interact. energy: -0.655 local terms energy: -95.347922 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -149.190597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.190597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.190597 (E_RNA) where: Base-Base interactions energy: -63.301 where: short stacking energy: -35.253 Base-Backbone interact. energy: -0.606 local terms energy: -85.284436 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: 3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -118.945158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.945158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.945158 (E_RNA) where: Base-Base interactions energy: -35.254 where: short stacking energy: -23.889 Base-Backbone interact. energy: 0.590 local terms energy: -84.281189 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: 3.422 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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -474.419376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.419376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.419376 (E_RNA) where: Base-Base interactions energy: -319.988 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.629 local terms energy: -153.802221 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -437.471727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.471727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.471727 (E_RNA) where: Base-Base interactions energy: -280.523 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.306 local terms energy: -156.642960 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -422.290473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.290473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.290473 (E_RNA) where: Base-Base interactions energy: -282.009 where: short stacking energy: -128.873 Base-Backbone interact. energy: -1.048 local terms energy: -139.233355 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -35.688 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -394.005005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.005005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.005005 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -108.479 Base-Backbone interact. energy: 3.114 local terms energy: -132.414771 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -385.914632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.914632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.914632 (E_RNA) where: Base-Base interactions energy: -267.822 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.281 local terms energy: -117.812048 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -332.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.665395 (E_RNA) where: Base-Base interactions energy: -221.407 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.076 local terms energy: -111.182104 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -16.745 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -188.851839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.851839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.851839 (E_RNA) where: Base-Base interactions energy: -90.010 where: short stacking energy: -56.563 Base-Backbone interact. energy: -0.786 local terms energy: -98.055963 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -186.143185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.143185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.143185 (E_RNA) where: Base-Base interactions energy: -109.163 where: short stacking energy: -61.343 Base-Backbone interact. energy: -0.351 local terms energy: -76.628880 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -1.537 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -170.528413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.528413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.528413 (E_RNA) where: Base-Base interactions energy: -86.623 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.572 local terms energy: -83.333145 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -2.532 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: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -122.545696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.545696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.545696 (E_RNA) where: Base-Base interactions energy: -39.096 where: short stacking energy: -39.374 Base-Backbone interact. energy: -0.334 local terms energy: -83.115766 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -12.673 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -445.528297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.528297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.528297 (E_RNA) where: Base-Base interactions energy: -294.356 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.219 local terms energy: -150.953013 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -476.011154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.011154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.011154 (E_RNA) where: Base-Base interactions energy: -321.759 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.761 local terms energy: -153.491787 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -44.420 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -428.964582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.964582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.964582 (E_RNA) where: Base-Base interactions energy: -283.964 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.083 local terms energy: -144.917613 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.206 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: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -390.254868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.254868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.254868 (E_RNA) where: Base-Base interactions energy: -253.502 where: short stacking energy: -109.522 Base-Backbone interact. energy: -1.496 local terms energy: -135.257062 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -409.685619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.685619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.685619 (E_RNA) where: Base-Base interactions energy: -270.771 where: short stacking energy: -119.456 Base-Backbone interact. energy: 0.993 local terms energy: -139.907880 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -345.445909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.445909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.445909 (E_RNA) where: Base-Base interactions energy: -218.660 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.263 local terms energy: -126.522779 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -27.259 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -195.986120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.986120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.986120 (E_RNA) where: Base-Base interactions energy: -91.698 where: short stacking energy: -47.854 Base-Backbone interact. energy: -0.273 local terms energy: -104.015020 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -168.868330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.868330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.868330 (E_RNA) where: Base-Base interactions energy: -100.981 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.586 local terms energy: -67.301491 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: 2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -144.193837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.193837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.193837 (E_RNA) where: Base-Base interactions energy: -58.566 where: short stacking energy: -48.629 Base-Backbone interact. energy: -0.016 local terms energy: -85.611863 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -134.345313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.345313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.345313 (E_RNA) where: Base-Base interactions energy: -43.606 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.601 local terms energy: -91.340957 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -453.624531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.624531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.624531 (E_RNA) where: Base-Base interactions energy: -302.814 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.057 local terms energy: -150.753439 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -469.356248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.356248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.356248 (E_RNA) where: Base-Base interactions energy: -312.667 where: short stacking energy: -134.841 Base-Backbone interact. energy: -0.258 local terms energy: -156.431395 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -42.636 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: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -417.748814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.748814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.748814 (E_RNA) where: Base-Base interactions energy: -275.590 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.706 local terms energy: -141.453490 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -403.141579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.141579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.141579 (E_RNA) where: Base-Base interactions energy: -265.253 where: short stacking energy: -105.376 Base-Backbone interact. energy: -0.531 local terms energy: -137.357342 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -404.319501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.319501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.319501 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.430 local terms energy: -138.186269 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -30.371 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -332.274243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.274243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.274243 (E_RNA) where: Base-Base interactions energy: -202.881 where: short stacking energy: -84.508 Base-Backbone interact. energy: 0.846 local terms energy: -130.238953 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -220.871711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.871711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.871711 (E_RNA) where: Base-Base interactions energy: -112.035 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.310 local terms energy: -108.527270 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -147.784747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.784747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.784747 (E_RNA) where: Base-Base interactions energy: -56.564 where: short stacking energy: -48.060 Base-Backbone interact. energy: 1.284 local terms energy: -92.504616 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.602 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -135.657279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.657279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.657279 (E_RNA) where: Base-Base interactions energy: -61.636 where: short stacking energy: -40.925 Base-Backbone interact. energy: -2.002 local terms energy: -72.019318 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: 2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -125.437723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.437723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.437723 (E_RNA) where: Base-Base interactions energy: -62.818 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.401 local terms energy: -62.219086 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.704 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -470.603477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.603477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.603477 (E_RNA) where: Base-Base interactions energy: -319.110 where: short stacking energy: -135.488 Base-Backbone interact. energy: 0.240 local terms energy: -151.733996 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -42.537 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -438.641025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.641025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.641025 (E_RNA) where: Base-Base interactions energy: -284.875 where: short stacking energy: -129.079 Base-Backbone interact. energy: -0.027 local terms energy: -153.738892 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -438.813676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.813676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.813676 (E_RNA) where: Base-Base interactions energy: -288.882 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.722 local terms energy: -149.209710 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -43.920 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -403.835618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.835618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.835618 (E_RNA) where: Base-Base interactions energy: -267.479 where: short stacking energy: -112.095 Base-Backbone interact. energy: 1.568 local terms energy: -137.924537 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -38.548 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: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -393.601690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.601690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.601690 (E_RNA) where: Base-Base interactions energy: -266.425 where: short stacking energy: -106.184 Base-Backbone interact. energy: -1.075 local terms energy: -126.102109 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -340.182881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.182881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.182881 (E_RNA) where: Base-Base interactions energy: -227.251 where: short stacking energy: -101.832 Base-Backbone interact. energy: 1.484 local terms energy: -114.416335 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -222.115248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.115248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.115248 (E_RNA) where: Base-Base interactions energy: -126.164 where: short stacking energy: -68.137 Base-Backbone interact. energy: -0.840 local terms energy: -95.111577 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -17.621 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: 450 Temperature: 1.250000 Total energy: -140.279330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.279330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.279330 (E_RNA) where: Base-Base interactions energy: -51.593 where: short stacking energy: -40.602 Base-Backbone interact. energy: 0.474 local terms energy: -89.160890 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -143.409743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.409743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.409743 (E_RNA) where: Base-Base interactions energy: -57.493 where: short stacking energy: -54.628 Base-Backbone interact. energy: -0.270 local terms energy: -85.646778 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -121.550576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.550576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.550576 (E_RNA) where: Base-Base interactions energy: -59.344 where: short stacking energy: -15.741 Base-Backbone interact. energy: 0.340 local terms energy: -62.546981 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: 13.662 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: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -476.110302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.110302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.110302 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.117 local terms energy: -148.788905 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -439.726427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.726427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.726427 (E_RNA) where: Base-Base interactions energy: -281.572 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.492 local terms energy: -157.662527 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -427.909107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.909107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.909107 (E_RNA) where: Base-Base interactions energy: -287.044 where: short stacking energy: -126.385 Base-Backbone interact. energy: -1.083 local terms energy: -139.781326 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -449.352538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.352538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.352538 (E_RNA) where: Base-Base interactions energy: -308.836 where: short stacking energy: -120.088 Base-Backbone interact. energy: -0.411 local terms energy: -140.105959 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -396.136797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.136797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.136797 (E_RNA) where: Base-Base interactions energy: -277.622 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.101 local terms energy: -118.413750 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -32.950 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: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -336.571525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.571525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.571525 (E_RNA) where: Base-Base interactions energy: -214.991 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.850 local terms energy: -120.730635 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -175.477876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.477876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.477876 (E_RNA) where: Base-Base interactions energy: -93.412 where: short stacking energy: -48.795 Base-Backbone interact. energy: -0.485 local terms energy: -81.580936 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -147.589765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.589765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.589765 (E_RNA) where: Base-Base interactions energy: -53.710 where: short stacking energy: -37.301 Base-Backbone interact. energy: 3.441 local terms energy: -97.321407 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -145.820016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.820016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.820016 (E_RNA) where: Base-Base interactions energy: -59.095 where: short stacking energy: -50.511 Base-Backbone interact. energy: -2.570 local terms energy: -84.154965 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -132.458958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.458958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.458958 (E_RNA) where: Base-Base interactions energy: -52.231 where: short stacking energy: -25.943 Base-Backbone interact. energy: -1.704 local terms energy: -78.524063 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -477.108384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.108384 (E_RNA) where: Base-Base interactions energy: -319.778 where: short stacking energy: -139.662 Base-Backbone interact. energy: 2.316 local terms energy: -159.647117 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -437.791772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.791772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.791772 (E_RNA) where: Base-Base interactions energy: -284.883 where: short stacking energy: -129.536 Base-Backbone interact. energy: -0.141 local terms energy: -152.768134 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -413.440321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.440321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.440321 (E_RNA) where: Base-Base interactions energy: -276.194 where: short stacking energy: -119.472 Base-Backbone interact. energy: -0.122 local terms energy: -137.123789 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -34.178 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -424.905397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.905397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.905397 (E_RNA) where: Base-Base interactions energy: -291.237 where: short stacking energy: -125.291 Base-Backbone interact. energy: -0.335 local terms energy: -133.333771 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -389.032527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.032527 (E_RNA) where: Base-Base interactions energy: -256.996 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.181 local terms energy: -131.855764 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -371.151975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.151975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.151975 (E_RNA) where: Base-Base interactions energy: -250.488 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.061 local terms energy: -120.603106 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -150.634425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.634425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.634425 (E_RNA) where: Base-Base interactions energy: -64.748 where: short stacking energy: -48.348 Base-Backbone interact. energy: -0.554 local terms energy: -85.331971 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -0.572 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: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -156.998171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.998171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.998171 (E_RNA) where: Base-Base interactions energy: -60.032 where: short stacking energy: -43.865 Base-Backbone interact. energy: -0.641 local terms energy: -96.325366 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -127.006750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.006750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.006750 (E_RNA) where: Base-Base interactions energy: -47.286 where: short stacking energy: -36.852 Base-Backbone interact. energy: -0.315 local terms energy: -79.405801 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: 1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -126.963896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.963896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.963896 (E_RNA) where: Base-Base interactions energy: -43.594 where: short stacking energy: -41.967 Base-Backbone interact. energy: -0.784 local terms energy: -82.585642 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -13.060 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -465.564482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.564482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.564482 (E_RNA) where: Base-Base interactions energy: -309.888 where: short stacking energy: -134.255 Base-Backbone interact. energy: -0.046 local terms energy: -155.630960 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -432.667060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.667060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.667060 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -127.759 Base-Backbone interact. energy: -1.315 local terms energy: -151.823693 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -419.542959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.542959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.542959 (E_RNA) where: Base-Base interactions energy: -277.556 where: short stacking energy: -124.804 Base-Backbone interact. energy: -1.333 local terms energy: -140.653263 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -418.971565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.971565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.971565 (E_RNA) where: Base-Base interactions energy: -277.395 where: short stacking energy: -103.499 Base-Backbone interact. energy: 0.602 local terms energy: -142.177932 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -387.975391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975391 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -112.649 Base-Backbone interact. energy: -1.024 local terms energy: -138.471370 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -367.767029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.767029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.767029 (E_RNA) where: Base-Base interactions energy: -247.987 where: short stacking energy: -87.109 Base-Backbone interact. energy: -0.098 local terms energy: -119.682179 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -152.672502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.672502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.672502 (E_RNA) where: Base-Base interactions energy: -56.977 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.302 local terms energy: -95.394179 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: 4.130 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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -143.410665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.410665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.410665 (E_RNA) where: Base-Base interactions energy: -54.014 where: short stacking energy: -35.573 Base-Backbone interact. energy: -1.837 local terms energy: -87.559253 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: 2.542 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -138.747204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.747204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.747204 (E_RNA) where: Base-Base interactions energy: -53.783 where: short stacking energy: -31.913 Base-Backbone interact. energy: 0.644 local terms energy: -85.608080 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: 5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -136.491940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.491940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.491940 (E_RNA) where: Base-Base interactions energy: -63.820 where: short stacking energy: -39.737 Base-Backbone interact. energy: 0.659 local terms energy: -73.330145 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: 3.608 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: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -442.005719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.005719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.005719 (E_RNA) where: Base-Base interactions energy: -302.606 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.261 local terms energy: -139.138759 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -36.346 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -464.800564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.800564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.800564 (E_RNA) where: Base-Base interactions energy: -306.831 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.900 local terms energy: -157.069930 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -430.755987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.755987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.755987 (E_RNA) where: Base-Base interactions energy: -286.964 where: short stacking energy: -131.409 Base-Backbone interact. energy: -1.717 local terms energy: -142.074862 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -39.130 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: 454 Temperature: 1.050000 Total energy: -409.350971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.350971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.350971 (E_RNA) where: Base-Base interactions energy: -275.501 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.952 local terms energy: -132.897872 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -379.631530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.631530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.631530 (E_RNA) where: Base-Base interactions energy: -257.477 where: short stacking energy: -98.391 Base-Backbone interact. energy: -0.766 local terms energy: -121.388975 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -396.515429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.515429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.515429 (E_RNA) where: Base-Base interactions energy: -256.289 where: short stacking energy: -117.086 Base-Backbone interact. energy: -1.105 local terms energy: -139.120940 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -150.306527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.306527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.306527 (E_RNA) where: Base-Base interactions energy: -63.686 where: short stacking energy: -26.419 Base-Backbone interact. energy: -1.537 local terms energy: -85.083611 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: 2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -138.859813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.859813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.859813 (E_RNA) where: Base-Base interactions energy: -52.497 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.352 local terms energy: -86.010255 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -134.203009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.203009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.203009 (E_RNA) where: Base-Base interactions energy: -48.148 where: short stacking energy: -48.062 Base-Backbone interact. energy: 2.588 local terms energy: -88.642947 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -7.734 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -127.474297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.474297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.474297 (E_RNA) where: Base-Base interactions energy: -48.586 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.435 local terms energy: -78.453582 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: 2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -437.607757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.607757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.607757 (E_RNA) where: Base-Base interactions energy: -285.579 where: short stacking energy: -123.921 Base-Backbone interact. energy: -1.329 local terms energy: -150.699715 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -42.586 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: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -477.578568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.578568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.578568 (E_RNA) where: Base-Base interactions energy: -313.553 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.015 local terms energy: -164.010154 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.577 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -424.159750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.159750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.159750 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -121.684 Base-Backbone interact. energy: 0.057 local terms energy: -153.101821 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -40.404 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: 455 Temperature: 1.050000 Total energy: -415.764685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.764685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.764685 (E_RNA) where: Base-Base interactions energy: -289.884 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.267 local terms energy: -125.614100 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -355.964141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.964141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.964141 (E_RNA) where: Base-Base interactions energy: -239.742 where: short stacking energy: -99.301 Base-Backbone interact. energy: -0.724 local terms energy: -115.498566 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -377.126207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.126207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.126207 (E_RNA) where: Base-Base interactions energy: -272.774 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.229 local terms energy: -104.123677 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -143.369791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.369791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.369791 (E_RNA) where: Base-Base interactions energy: -55.787 where: short stacking energy: -41.818 Base-Backbone interact. energy: -1.078 local terms energy: -86.504718 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -148.016545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.016545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.016545 (E_RNA) where: Base-Base interactions energy: -65.237 where: short stacking energy: -39.845 Base-Backbone interact. energy: -0.894 local terms energy: -81.885000 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -129.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.830040 (E_RNA) where: Base-Base interactions energy: -46.239 where: short stacking energy: -42.426 Base-Backbone interact. energy: 0.424 local terms energy: -84.014900 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -125.304773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.304773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.304773 (E_RNA) where: Base-Base interactions energy: -48.923 where: short stacking energy: -47.859 Base-Backbone interact. energy: 0.328 local terms energy: -76.709867 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -477.933097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.933097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933097 (E_RNA) where: Base-Base interactions energy: -321.792 where: short stacking energy: -140.544 Base-Backbone interact. energy: -0.035 local terms energy: -156.105822 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -419.805535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.805535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.805535 (E_RNA) where: Base-Base interactions energy: -273.562 where: short stacking energy: -128.970 Base-Backbone interact. energy: -0.710 local terms energy: -145.533711 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -437.471149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.471149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.471149 (E_RNA) where: Base-Base interactions energy: -292.024 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.426 local terms energy: -145.020796 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -41.161 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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -406.332039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.332039 (E_RNA) where: Base-Base interactions energy: -277.592 where: short stacking energy: -110.910 Base-Backbone interact. energy: -0.911 local terms energy: -127.828587 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -366.264026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.264026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.264026 (E_RNA) where: Base-Base interactions energy: -246.734 where: short stacking energy: -102.684 Base-Backbone interact. energy: -1.078 local terms energy: -118.452492 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -321.558207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.558207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.558207 (E_RNA) where: Base-Base interactions energy: -206.385 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.674 local terms energy: -114.499011 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -155.528878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.528878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.528878 (E_RNA) where: Base-Base interactions energy: -61.549 where: short stacking energy: -47.384 Base-Backbone interact. energy: -0.403 local terms energy: -93.576775 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -160.149985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.149985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.149985 (E_RNA) where: Base-Base interactions energy: -71.038 where: short stacking energy: -40.995 Base-Backbone interact. energy: -0.263 local terms energy: -88.849039 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -139.897152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.897152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.897152 (E_RNA) where: Base-Base interactions energy: -47.904 where: short stacking energy: -43.057 Base-Backbone interact. energy: 2.144 local terms energy: -94.137108 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -6.803 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: 456 Temperature: 1.350000 Total energy: -122.841725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.841725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.841725 (E_RNA) where: Base-Base interactions energy: -42.171 where: short stacking energy: -31.226 Base-Backbone interact. energy: -0.559 local terms energy: -80.111699 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -477.538331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.538331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.538331 (E_RNA) where: Base-Base interactions energy: -318.570 where: short stacking energy: -136.687 Base-Backbone interact. energy: 0.672 local terms energy: -159.640212 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -444.673805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.673805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.673805 (E_RNA) where: Base-Base interactions energy: -294.108 where: short stacking energy: -138.246 Base-Backbone interact. energy: -1.056 local terms energy: -149.510232 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -414.153123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.153123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.153123 (E_RNA) where: Base-Base interactions energy: -265.099 where: short stacking energy: -115.431 Base-Backbone interact. energy: -0.743 local terms energy: -148.311113 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -422.398082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.398082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.398082 (E_RNA) where: Base-Base interactions energy: -284.315 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.374 local terms energy: -137.709678 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -359.059279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.059279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.059279 (E_RNA) where: Base-Base interactions energy: -234.952 where: short stacking energy: -101.451 Base-Backbone interact. energy: -2.052 local terms energy: -122.055160 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -308.398845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.398845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.398845 (E_RNA) where: Base-Base interactions energy: -196.963 where: short stacking energy: -80.561 Base-Backbone interact. energy: -0.274 local terms energy: -111.161922 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -161.384558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.384558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.384558 (E_RNA) where: Base-Base interactions energy: -73.456 where: short stacking energy: -58.556 Base-Backbone interact. energy: -0.513 local terms energy: -87.415597 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -5.848 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -145.468512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.468512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.468512 (E_RNA) where: Base-Base interactions energy: -52.894 where: short stacking energy: -39.129 Base-Backbone interact. energy: 1.282 local terms energy: -93.857161 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.616 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -147.692585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.692585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.692585 (E_RNA) where: Base-Base interactions energy: -66.990 where: short stacking energy: -35.064 Base-Backbone interact. energy: -0.842 local terms energy: -79.860094 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: 5.486 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -129.086812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.086812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.086812 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -49.025 Base-Backbone interact. energy: -0.423 local terms energy: -79.594196 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -483.251062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.251062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.251062 (E_RNA) where: Base-Base interactions energy: -332.306 where: short stacking energy: -136.776 Base-Backbone interact. energy: -0.323 local terms energy: -150.622293 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -439.431175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.431175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.431175 (E_RNA) where: Base-Base interactions energy: -291.267 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.617 local terms energy: -147.546778 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -43.878 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: 458 Temperature: 1.000000 Total energy: -435.947535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.947535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.947535 (E_RNA) where: Base-Base interactions energy: -290.228 where: short stacking energy: -114.344 Base-Backbone interact. energy: -1.182 local terms energy: -144.537619 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -415.113962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.113962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.113962 (E_RNA) where: Base-Base interactions energy: -291.184 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.349 local terms energy: -123.581147 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -336.364418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.364418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.364418 (E_RNA) where: Base-Base interactions energy: -224.032 where: short stacking energy: -97.292 Base-Backbone interact. energy: 1.802 local terms energy: -114.134590 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -323.644843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.644843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.644843 (E_RNA) where: Base-Base interactions energy: -209.707 where: short stacking energy: -86.740 Base-Backbone interact. energy: -1.208 local terms energy: -112.730127 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -164.870480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.870480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.870480 (E_RNA) where: Base-Base interactions energy: -70.820 where: short stacking energy: -59.579 Base-Backbone interact. energy: -0.703 local terms energy: -93.347629 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.427 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: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -144.054092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.054092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.054092 (E_RNA) where: Base-Base interactions energy: -65.859 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.227 local terms energy: -77.968408 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -11.225 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -132.226416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.226416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.226416 (E_RNA) where: Base-Base interactions energy: -46.301 where: short stacking energy: -43.792 Base-Backbone interact. energy: -1.415 local terms energy: -84.510392 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -132.426055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.426055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.426055 (E_RNA) where: Base-Base interactions energy: -48.687 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.364 local terms energy: -83.374323 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -475.796014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.796014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.796014 (E_RNA) where: Base-Base interactions energy: -318.560 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.279 local terms energy: -156.957303 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -449.015622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.015622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.015622 (E_RNA) where: Base-Base interactions energy: -304.809 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.901 local terms energy: -143.306039 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -39.172 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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -428.405576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.405576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.405576 (E_RNA) where: Base-Base interactions energy: -285.127 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.423 local terms energy: -142.856107 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -401.135572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.135572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.135572 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -114.827 Base-Backbone interact. energy: 0.444 local terms energy: -136.740155 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -350.574248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.574248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.574248 (E_RNA) where: Base-Base interactions energy: -217.579 where: short stacking energy: -101.672 Base-Backbone interact. energy: -1.049 local terms energy: -131.945858 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -366.828800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.828800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.828800 (E_RNA) where: Base-Base interactions energy: -239.660 where: short stacking energy: -105.911 Base-Backbone interact. energy: 0.824 local terms energy: -127.993297 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -168.080514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.080514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.080514 (E_RNA) where: Base-Base interactions energy: -60.869 where: short stacking energy: -58.676 Base-Backbone interact. energy: -0.309 local terms energy: -106.903116 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -151.303644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.303644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.303644 (E_RNA) where: Base-Base interactions energy: -57.749 where: short stacking energy: -45.628 Base-Backbone interact. energy: -0.590 local terms energy: -92.964555 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -133.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.417832 (E_RNA) where: Base-Base interactions energy: -44.962 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.245 local terms energy: -88.210576 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.631 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: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -139.989669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.989669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.989669 (E_RNA) where: Base-Base interactions energy: -56.088 where: short stacking energy: -32.014 Base-Backbone interact. energy: -1.085 local terms energy: -82.816708 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: 1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -471.892185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.892185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.892185 (E_RNA) where: Base-Base interactions energy: -316.540 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.011 local terms energy: -155.341317 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -41.310 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: 460 Temperature: 0.950000 Total energy: -440.958903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.958903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.958903 (E_RNA) where: Base-Base interactions energy: -285.465 where: short stacking energy: -120.498 Base-Backbone interact. energy: -1.334 local terms energy: -154.159641 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -419.314692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.314692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.314692 (E_RNA) where: Base-Base interactions energy: -280.161 where: short stacking energy: -135.486 Base-Backbone interact. energy: -0.328 local terms energy: -138.826012 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -411.113225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.113225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.113225 (E_RNA) where: Base-Base interactions energy: -267.902 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.183 local terms energy: -143.028853 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -41.117 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: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -359.910821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.910821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.910821 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -103.793 Base-Backbone interact. energy: 0.473 local terms energy: -123.885331 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -344.468723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.468723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.468723 (E_RNA) where: Base-Base interactions energy: -214.425 where: short stacking energy: -84.885 Base-Backbone interact. energy: 0.016 local terms energy: -130.059503 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -27.785 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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -165.801502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.801502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.801502 (E_RNA) where: Base-Base interactions energy: -64.597 where: short stacking energy: -57.994 Base-Backbone interact. energy: 0.454 local terms energy: -101.658007 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -143.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.436371 (E_RNA) where: Base-Base interactions energy: -49.080 where: short stacking energy: -38.001 Base-Backbone interact. energy: -0.370 local terms energy: -93.986934 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: 4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -130.928881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.928881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.928881 (E_RNA) where: Base-Base interactions energy: -44.663 where: short stacking energy: -29.248 Base-Backbone interact. energy: -0.459 local terms energy: -85.807192 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -130.070304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.070304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.070304 (E_RNA) where: Base-Base interactions energy: -58.922 where: short stacking energy: -28.728 Base-Backbone interact. energy: -0.398 local terms energy: -70.750410 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -21.421 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -480.645578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.645578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.645578 (E_RNA) where: Base-Base interactions energy: -333.591 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.048 local terms energy: -147.007223 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -430.721534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.721534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.721534 (E_RNA) where: Base-Base interactions energy: -282.102 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.446 local terms energy: -148.173257 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -33.666 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -422.271632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.271632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.271632 (E_RNA) where: Base-Base interactions energy: -276.380 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.255 local terms energy: -145.637259 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -38.130 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -388.891950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.891950 (E_RNA) where: Base-Base interactions energy: -254.651 where: short stacking energy: -106.361 Base-Backbone interact. energy: 0.127 local terms energy: -134.367589 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -32.520 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -382.461986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.461986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.461986 (E_RNA) where: Base-Base interactions energy: -258.637 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.029 local terms energy: -123.795931 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -325.900324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.900324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.900324 (E_RNA) where: Base-Base interactions energy: -214.700 where: short stacking energy: -87.744 Base-Backbone interact. energy: 0.063 local terms energy: -111.263882 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -19.726 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -203.199018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.199018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.199018 (E_RNA) where: Base-Base interactions energy: -99.950 where: short stacking energy: -68.474 Base-Backbone interact. energy: 0.564 local terms energy: -103.813091 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -131.724717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.724717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.724717 (E_RNA) where: Base-Base interactions energy: -50.930 where: short stacking energy: -36.824 Base-Backbone interact. energy: -0.923 local terms energy: -79.871478 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -12.257 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: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -143.020840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.020840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.020840 (E_RNA) where: Base-Base interactions energy: -54.748 where: short stacking energy: -38.744 Base-Backbone interact. energy: -0.328 local terms energy: -87.944573 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: 4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -126.507702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.507702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.507702 (E_RNA) where: Base-Base interactions energy: -42.150 where: short stacking energy: -33.000 Base-Backbone interact. energy: -0.580 local terms energy: -83.777956 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -484.258993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.258993 (E_RNA) where: Base-Base interactions energy: -330.032 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.833 local terms energy: -153.394529 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -43.530 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -439.003576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.003576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.003576 (E_RNA) where: Base-Base interactions energy: -293.606 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.449 local terms energy: -144.949050 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -417.881009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.881009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881009 (E_RNA) where: Base-Base interactions energy: -280.286 where: short stacking energy: -122.754 Base-Backbone interact. energy: 0.420 local terms energy: -138.015933 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -39.976 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: 462 Temperature: 1.050000 Total energy: -359.308306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.308306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.308306 (E_RNA) where: Base-Base interactions energy: -233.062 where: short stacking energy: -110.286 Base-Backbone interact. energy: 0.696 local terms energy: -126.942907 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -28.957 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -353.161781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.161781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.161781 (E_RNA) where: Base-Base interactions energy: -225.080 where: short stacking energy: -103.189 Base-Backbone interact. energy: -0.383 local terms energy: -127.698873 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -355.008840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.008840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.008840 (E_RNA) where: Base-Base interactions energy: -239.126 where: short stacking energy: -102.831 Base-Backbone interact. energy: -0.617 local terms energy: -115.265612 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -202.655774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.655774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.655774 (E_RNA) where: Base-Base interactions energy: -112.326 where: short stacking energy: -71.345 Base-Backbone interact. energy: -0.729 local terms energy: -89.600692 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -12.652 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: 462 Temperature: 1.250000 Total energy: -145.469602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.469602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.469602 (E_RNA) where: Base-Base interactions energy: -50.852 where: short stacking energy: -38.093 Base-Backbone interact. energy: 1.092 local terms energy: -95.709268 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -140.854642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.854642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.854642 (E_RNA) where: Base-Base interactions energy: -53.337 where: short stacking energy: -42.487 Base-Backbone interact. energy: -0.671 local terms energy: -86.846745 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -8.824 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -133.892116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.892116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.892116 (E_RNA) where: Base-Base interactions energy: -48.573 where: short stacking energy: -46.172 Base-Backbone interact. energy: 0.082 local terms energy: -85.401158 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: 0.088 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: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -489.898772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.898772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.898772 (E_RNA) where: Base-Base interactions energy: -334.494 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.089 local terms energy: -155.315439 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.459 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -430.946565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.946565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.946565 (E_RNA) where: Base-Base interactions energy: -288.156 where: short stacking energy: -128.952 Base-Backbone interact. energy: -0.693 local terms energy: -142.097948 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -410.140798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.140798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.140798 (E_RNA) where: Base-Base interactions energy: -274.259 where: short stacking energy: -115.652 Base-Backbone interact. energy: -0.004 local terms energy: -135.877361 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.031 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: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -373.001774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.001774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.001774 (E_RNA) where: Base-Base interactions energy: -243.920 where: short stacking energy: -113.391 Base-Backbone interact. energy: -1.379 local terms energy: -127.702530 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -384.304438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.304438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.304438 (E_RNA) where: Base-Base interactions energy: -248.527 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.188 local terms energy: -135.589046 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -37.279 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -368.737545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.737545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.737545 (E_RNA) where: Base-Base interactions energy: -241.946 where: short stacking energy: -101.904 Base-Backbone interact. energy: -1.289 local terms energy: -125.502158 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -222.641959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.641959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.641959 (E_RNA) where: Base-Base interactions energy: -118.164 where: short stacking energy: -78.772 Base-Backbone interact. energy: 0.103 local terms energy: -104.580143 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -21.578 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: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -146.243461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.243461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.243461 (E_RNA) where: Base-Base interactions energy: -70.582 where: short stacking energy: -36.335 Base-Backbone interact. energy: -0.371 local terms energy: -75.290318 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -134.951304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.951304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.951304 (E_RNA) where: Base-Base interactions energy: -45.731 where: short stacking energy: -32.182 Base-Backbone interact. energy: -0.139 local terms energy: -89.081708 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: 3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -128.997739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.997739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.997739 (E_RNA) where: Base-Base interactions energy: -59.826 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.562 local terms energy: -68.609349 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: 3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -480.865293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.865293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.865293 (E_RNA) where: Base-Base interactions energy: -327.930 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.234 local terms energy: -152.700939 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -413.615899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.615899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.615899 (E_RNA) where: Base-Base interactions energy: -277.200 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.245 local terms energy: -136.171474 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -444.335643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.335643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.335643 (E_RNA) where: Base-Base interactions energy: -291.418 where: short stacking energy: -134.944 Base-Backbone interact. energy: -0.292 local terms energy: -152.625097 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -372.733260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.733260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.733260 (E_RNA) where: Base-Base interactions energy: -241.579 where: short stacking energy: -112.687 Base-Backbone interact. energy: 0.574 local terms energy: -131.728286 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -372.746606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.746606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.746606 (E_RNA) where: Base-Base interactions energy: -250.985 where: short stacking energy: -96.349 Base-Backbone interact. energy: 0.819 local terms energy: -122.581141 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -23.381 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -384.225360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.225360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.225360 (E_RNA) where: Base-Base interactions energy: -250.480 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.346 local terms energy: -133.399835 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -31.864 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -229.753003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.753003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.753003 (E_RNA) where: Base-Base interactions energy: -136.693 where: short stacking energy: -67.293 Base-Backbone interact. energy: -0.789 local terms energy: -92.271846 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -143.742159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.742159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.742159 (E_RNA) where: Base-Base interactions energy: -46.423 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.526 local terms energy: -96.793744 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -8.127 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -122.094612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.094612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.094612 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -29.976 Base-Backbone interact. energy: 0.016 local terms energy: -82.900873 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -125.278031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.278031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.278031 (E_RNA) where: Base-Base interactions energy: -45.920 where: short stacking energy: -35.204 Base-Backbone interact. energy: 0.502 local terms energy: -79.860238 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: 0.704 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -483.174502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.174502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.174502 (E_RNA) where: Base-Base interactions energy: -329.123 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.783 local terms energy: -153.268694 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -444.986713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.986713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.986713 (E_RNA) where: Base-Base interactions energy: -297.386 where: short stacking energy: -124.751 Base-Backbone interact. energy: 4.683 local terms energy: -152.283688 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -422.520868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.520868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.520868 (E_RNA) where: Base-Base interactions energy: -288.166 where: short stacking energy: -113.160 Base-Backbone interact. energy: -0.228 local terms energy: -134.126365 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -35.322 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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -380.723300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.723300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.723300 (E_RNA) where: Base-Base interactions energy: -256.310 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.185 local terms energy: -124.229029 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -395.152220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.152220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.152220 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.161 local terms energy: -118.714097 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -33.331 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -360.637606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.637606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.637606 (E_RNA) where: Base-Base interactions energy: -235.796 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.579 local terms energy: -124.262239 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -235.926957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.926957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.926957 (E_RNA) where: Base-Base interactions energy: -125.037 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.142 local terms energy: -110.747532 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -142.655897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.655897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.655897 (E_RNA) where: Base-Base interactions energy: -47.491 where: short stacking energy: -45.589 Base-Backbone interact. energy: -0.352 local terms energy: -94.813295 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -140.449456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.449456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.449456 (E_RNA) where: Base-Base interactions energy: -40.607 where: short stacking energy: -26.537 Base-Backbone interact. energy: -0.985 local terms energy: -98.857689 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -123.501355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.501355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.501355 (E_RNA) where: Base-Base interactions energy: -45.707 where: short stacking energy: -38.975 Base-Backbone interact. energy: -0.280 local terms energy: -77.514815 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -6.823 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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -477.685136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.685136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.685136 (E_RNA) where: Base-Base interactions energy: -319.298 where: short stacking energy: -141.112 Base-Backbone interact. energy: -0.615 local terms energy: -157.771809 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -461.789072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.789072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.789072 (E_RNA) where: Base-Base interactions energy: -308.130 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.159 local terms energy: -153.499635 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -429.280198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.280198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.280198 (E_RNA) where: Base-Base interactions energy: -292.395 where: short stacking energy: -120.584 Base-Backbone interact. energy: 1.924 local terms energy: -138.808358 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -389.248489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.248489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.248489 (E_RNA) where: Base-Base interactions energy: -254.068 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.263 local terms energy: -134.917494 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -35.884 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -381.768373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.768373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.768373 (E_RNA) where: Base-Base interactions energy: -267.913 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.055 local terms energy: -113.800153 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -363.405850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.405850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.405850 (E_RNA) where: Base-Base interactions energy: -252.160 where: short stacking energy: -108.649 Base-Backbone interact. energy: 2.467 local terms energy: -113.712638 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -213.701644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.701644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.701644 (E_RNA) where: Base-Base interactions energy: -112.247 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.561 local terms energy: -100.893166 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -19.121 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: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -169.097492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.097492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.097492 (E_RNA) where: Base-Base interactions energy: -78.514 where: short stacking energy: -45.352 Base-Backbone interact. energy: 0.455 local terms energy: -91.038185 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -166.785455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.785455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.785455 (E_RNA) where: Base-Base interactions energy: -70.845 where: short stacking energy: -32.941 Base-Backbone interact. energy: 0.148 local terms energy: -96.089248 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -5.964 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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -134.190493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.190493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.190493 (E_RNA) where: Base-Base interactions energy: -58.174 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.581 local terms energy: -75.435700 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -471.371964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.371964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371964 (E_RNA) where: Base-Base interactions energy: -320.137 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.301 local terms energy: -150.934562 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -444.322513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.322513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.322513 (E_RNA) where: Base-Base interactions energy: -302.131 where: short stacking energy: -126.058 Base-Backbone interact. energy: 0.067 local terms energy: -142.257806 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -427.790230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.790230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.790230 (E_RNA) where: Base-Base interactions energy: -278.551 where: short stacking energy: -128.647 Base-Backbone interact. energy: 1.265 local terms energy: -150.504551 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -42.636 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -375.436194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.436194 (E_RNA) where: Base-Base interactions energy: -243.750 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.815 local terms energy: -130.871514 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -385.832274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.832274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.832274 (E_RNA) where: Base-Base interactions energy: -255.996 where: short stacking energy: -118.585 Base-Backbone interact. energy: 1.393 local terms energy: -131.229323 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -346.861138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.861138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.861138 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -93.400 Base-Backbone interact. energy: 0.476 local terms energy: -115.356669 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -213.171428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.171428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.171428 (E_RNA) where: Base-Base interactions energy: -93.957 where: short stacking energy: -48.416 Base-Backbone interact. energy: -1.112 local terms energy: -118.102275 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -152.021874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.021874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.021874 (E_RNA) where: Base-Base interactions energy: -66.908 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.028 local terms energy: -85.085008 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -11.396 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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -133.556466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.556466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.556466 (E_RNA) where: Base-Base interactions energy: -48.935 where: short stacking energy: -41.568 Base-Backbone interact. energy: -1.151 local terms energy: -83.470407 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -123.680936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.680936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.680936 (E_RNA) where: Base-Base interactions energy: -29.271 where: short stacking energy: -29.111 Base-Backbone interact. energy: -0.261 local terms energy: -94.148877 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -3.154 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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -478.457220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.457220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.457220 (E_RNA) where: Base-Base interactions energy: -323.358 where: short stacking energy: -136.757 Base-Backbone interact. energy: -0.706 local terms energy: -154.393263 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -455.052227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.052227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.052227 (E_RNA) where: Base-Base interactions energy: -310.901 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.586 local terms energy: -143.565417 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -42.375 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: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -461.502443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.502443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.502443 (E_RNA) where: Base-Base interactions energy: -308.513 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.204 local terms energy: -152.785317 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -44.250 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: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -379.972382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.972382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.972382 (E_RNA) where: Base-Base interactions energy: -247.224 where: short stacking energy: -111.883 Base-Backbone interact. energy: 2.045 local terms energy: -134.793297 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -387.086206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.086206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.086206 (E_RNA) where: Base-Base interactions energy: -250.568 where: short stacking energy: -104.601 Base-Backbone interact. energy: -1.069 local terms energy: -135.449471 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -384.847271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.847271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.847271 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.280 local terms energy: -130.719474 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -272.264416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.264416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.264416 (E_RNA) where: Base-Base interactions energy: -161.443 where: short stacking energy: -80.966 Base-Backbone interact. energy: -0.151 local terms energy: -110.670562 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -18.512 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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -151.197780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.197780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.197780 (E_RNA) where: Base-Base interactions energy: -68.233 where: short stacking energy: -41.529 Base-Backbone interact. energy: -1.005 local terms energy: -81.959851 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: 2.310 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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -129.279473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.279473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.279473 (E_RNA) where: Base-Base interactions energy: -42.062 where: short stacking energy: -33.444 Base-Backbone interact. energy: -0.384 local terms energy: -86.833509 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: 3.625 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: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -133.205631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.205631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.205631 (E_RNA) where: Base-Base interactions energy: -54.041 where: short stacking energy: -18.607 Base-Backbone interact. energy: -1.132 local terms energy: -78.032555 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: 8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -489.524014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.524014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.524014 (E_RNA) where: Base-Base interactions energy: -328.560 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.019 local terms energy: -160.944998 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -443.782606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.782606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.782606 (E_RNA) where: Base-Base interactions energy: -300.519 where: short stacking energy: -120.661 Base-Backbone interact. energy: -0.690 local terms energy: -142.573356 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -42.387 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -428.718747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.718747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.718747 (E_RNA) where: Base-Base interactions energy: -287.179 where: short stacking energy: -137.580 Base-Backbone interact. energy: -2.005 local terms energy: -139.534723 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -45.982 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -373.352327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.352327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.352327 (E_RNA) where: Base-Base interactions energy: -243.153 where: short stacking energy: -94.592 Base-Backbone interact. energy: -0.376 local terms energy: -129.823751 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -28.861 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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -363.909194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.909194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.909194 (E_RNA) where: Base-Base interactions energy: -246.036 where: short stacking energy: -99.185 Base-Backbone interact. energy: -0.875 local terms energy: -116.998049 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -383.963289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.963289 (E_RNA) where: Base-Base interactions energy: -241.848 where: short stacking energy: -106.986 Base-Backbone interact. energy: -0.213 local terms energy: -141.902838 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -287.906648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.906648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.906648 (E_RNA) where: Base-Base interactions energy: -170.458 where: short stacking energy: -86.811 Base-Backbone interact. energy: -0.385 local terms energy: -117.063732 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -18.527 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -153.245951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.245951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.245951 (E_RNA) where: Base-Base interactions energy: -74.258 where: short stacking energy: -50.715 Base-Backbone interact. energy: -0.621 local terms energy: -78.366979 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -133.812324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.812324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.812324 (E_RNA) where: Base-Base interactions energy: -52.079 where: short stacking energy: -41.186 Base-Backbone interact. energy: -0.461 local terms energy: -81.272652 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -5.227 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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -126.056542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.056542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.056542 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -33.588 Base-Backbone interact. energy: 2.933 local terms energy: -83.983548 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: 3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -480.809310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.809310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.809310 (E_RNA) where: Base-Base interactions energy: -331.847 where: short stacking energy: -152.615 Base-Backbone interact. energy: 0.288 local terms energy: -149.250751 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -46.044 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -443.424934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.424934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.424934 (E_RNA) where: Base-Base interactions energy: -300.549 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.448 local terms energy: -142.427952 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -405.317879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.317879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.317879 (E_RNA) where: Base-Base interactions energy: -260.252 where: short stacking energy: -110.421 Base-Backbone interact. energy: -0.739 local terms energy: -144.326927 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -36.627 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -362.257643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.257643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.257643 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -107.143 Base-Backbone interact. energy: 0.055 local terms energy: -124.382598 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -29.129 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -367.020933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.020933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.020933 (E_RNA) where: Base-Base interactions energy: -235.469 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.086 local terms energy: -131.465955 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -338.087489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.087489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.087489 (E_RNA) where: Base-Base interactions energy: -211.449 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.356 local terms energy: -126.282482 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -29.343 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -296.395079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.395079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.395079 (E_RNA) where: Base-Base interactions energy: -181.881 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.090 local terms energy: -114.423753 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -24.824 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -145.171421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.171421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.171421 (E_RNA) where: Base-Base interactions energy: -62.577 where: short stacking energy: -38.077 Base-Backbone interact. energy: -0.593 local terms energy: -82.000528 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -18.242 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -131.823361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.823361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.823361 (E_RNA) where: Base-Base interactions energy: -50.260 where: short stacking energy: -48.675 Base-Backbone interact. energy: -0.277 local terms energy: -81.285909 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -8.374 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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -122.546132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.546132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.546132 (E_RNA) where: Base-Base interactions energy: -35.418 where: short stacking energy: -30.970 Base-Backbone interact. energy: -0.384 local terms energy: -86.743828 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -477.772001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.772001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.772001 (E_RNA) where: Base-Base interactions energy: -329.210 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.124 local terms energy: -148.438366 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -45.135 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: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -432.281890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.281890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.281890 (E_RNA) where: Base-Base interactions energy: -283.019 where: short stacking energy: -126.110 Base-Backbone interact. energy: 1.757 local terms energy: -151.020028 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -417.923341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.923341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.923341 (E_RNA) where: Base-Base interactions energy: -276.682 where: short stacking energy: -118.118 Base-Backbone interact. energy: -0.377 local terms energy: -140.863579 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -38.516 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -380.201616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.201616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.201616 (E_RNA) where: Base-Base interactions energy: -242.138 where: short stacking energy: -106.192 Base-Backbone interact. energy: -1.079 local terms energy: -136.984141 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -377.920527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.920527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.920527 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.825 local terms energy: -133.936709 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -309.337351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.337351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.337351 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -81.109 Base-Backbone interact. energy: -0.470 local terms energy: -121.294140 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -281.961786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.961786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.961786 (E_RNA) where: Base-Base interactions energy: -173.096 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.699 local terms energy: -108.166797 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -159.404255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.404255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.404255 (E_RNA) where: Base-Base interactions energy: -63.895 where: short stacking energy: -49.210 Base-Backbone interact. energy: 0.614 local terms energy: -96.123908 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -14.594 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: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -132.356182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.356182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.356182 (E_RNA) where: Base-Base interactions energy: -45.599 where: short stacking energy: -35.195 Base-Backbone interact. energy: -0.625 local terms energy: -86.132008 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: 1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -128.213117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.213117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.213117 (E_RNA) where: Base-Base interactions energy: -44.906 where: short stacking energy: -26.376 Base-Backbone interact. energy: 0.197 local terms energy: -83.504502 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -485.722722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.722722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.722722 (E_RNA) where: Base-Base interactions energy: -326.689 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.010 local terms energy: -159.023319 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -443.339863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.339863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.339863 (E_RNA) where: Base-Base interactions energy: -296.972 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.640 local terms energy: -145.727311 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -408.659759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.659759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.659759 (E_RNA) where: Base-Base interactions energy: -263.014 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.217 local terms energy: -145.428809 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -409.189338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.189338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.189338 (E_RNA) where: Base-Base interactions energy: -273.124 where: short stacking energy: -116.003 Base-Backbone interact. energy: -0.383 local terms energy: -135.682958 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -34.857 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -330.924752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.924752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.924752 (E_RNA) where: Base-Base interactions energy: -205.054 where: short stacking energy: -89.455 Base-Backbone interact. energy: -0.013 local terms energy: -125.857639 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -343.707200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.707200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.707200 (E_RNA) where: Base-Base interactions energy: -229.213 where: short stacking energy: -89.106 Base-Backbone interact. energy: -0.650 local terms energy: -113.844120 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -288.156435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.156435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.156435 (E_RNA) where: Base-Base interactions energy: -169.195 where: short stacking energy: -86.658 Base-Backbone interact. energy: -0.306 local terms energy: -118.656130 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -226.705682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.705682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.705682 (E_RNA) where: Base-Base interactions energy: -118.271 where: short stacking energy: -61.725 Base-Backbone interact. energy: 0.218 local terms energy: -108.652042 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -141.776146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.776146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.776146 (E_RNA) where: Base-Base interactions energy: -54.936 where: short stacking energy: -38.771 Base-Backbone interact. energy: -0.306 local terms energy: -86.534302 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.021 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -130.209184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.209184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.209184 (E_RNA) where: Base-Base interactions energy: -47.243 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.901 local terms energy: -82.065129 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: 10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -480.898193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.898193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.898193 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -149.134 Base-Backbone interact. energy: 0.442 local terms energy: -158.943323 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.498 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: 473 Temperature: 0.950000 Total energy: -449.350859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.350859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.350859 (E_RNA) where: Base-Base interactions energy: -295.747 where: short stacking energy: -132.146 Base-Backbone interact. energy: 0.141 local terms energy: -153.744633 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -42.323 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -419.128707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.128707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.128707 (E_RNA) where: Base-Base interactions energy: -269.087 where: short stacking energy: -125.605 Base-Backbone interact. energy: 0.215 local terms energy: -150.256613 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -42.895 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -421.979632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.979632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.979632 (E_RNA) where: Base-Base interactions energy: -286.635 where: short stacking energy: -131.730 Base-Backbone interact. energy: -0.787 local terms energy: -134.557369 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -346.286725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.286725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.286725 (E_RNA) where: Base-Base interactions energy: -219.512 where: short stacking energy: -106.851 Base-Backbone interact. energy: -1.912 local terms energy: -124.863222 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -342.234885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.234885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.234885 (E_RNA) where: Base-Base interactions energy: -211.454 where: short stacking energy: -93.599 Base-Backbone interact. energy: -1.717 local terms energy: -129.064269 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -250.166417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.166417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.166417 (E_RNA) where: Base-Base interactions energy: -149.201 where: short stacking energy: -73.419 Base-Backbone interact. energy: -0.653 local terms energy: -100.312562 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -139.968393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.968393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.968393 (E_RNA) where: Base-Base interactions energy: -47.065 where: short stacking energy: -35.610 Base-Backbone interact. energy: -0.620 local terms energy: -92.283465 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -161.574944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.574944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.574944 (E_RNA) where: Base-Base interactions energy: -72.225 where: short stacking energy: -44.358 Base-Backbone interact. energy: -0.387 local terms energy: -88.963259 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -12.633 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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -138.949109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.949109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.949109 (E_RNA) where: Base-Base interactions energy: -47.435 where: short stacking energy: -34.258 Base-Backbone interact. energy: 0.865 local terms energy: -92.379385 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -454.556418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.556418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.556418 (E_RNA) where: Base-Base interactions energy: -302.273 where: short stacking energy: -135.500 Base-Backbone interact. energy: -1.439 local terms energy: -150.844687 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -473.806128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.806128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.806128 (E_RNA) where: Base-Base interactions energy: -320.906 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.942 local terms energy: -151.958319 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -43.210 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: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -418.387522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.387522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.387522 (E_RNA) where: Base-Base interactions energy: -274.955 where: short stacking energy: -122.664 Base-Backbone interact. energy: -0.813 local terms energy: -142.619823 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -427.276217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.276217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.276217 (E_RNA) where: Base-Base interactions energy: -287.264 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.145 local terms energy: -139.866981 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -363.838012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.838012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.838012 (E_RNA) where: Base-Base interactions energy: -240.206 where: short stacking energy: -110.938 Base-Backbone interact. energy: -1.405 local terms energy: -122.227190 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -347.939472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.939472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.939472 (E_RNA) where: Base-Base interactions energy: -235.767 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.860 local terms energy: -111.313182 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -251.852563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.852563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.852563 (E_RNA) where: Base-Base interactions energy: -139.070 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.286 local terms energy: -112.496237 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -14.144 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: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -136.404872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.404872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.404872 (E_RNA) where: Base-Base interactions energy: -44.015 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.283 local terms energy: -92.106972 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -139.779474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.779474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.779474 (E_RNA) where: Base-Base interactions energy: -41.783 where: short stacking energy: -39.753 Base-Backbone interact. energy: -0.213 local terms energy: -97.783417 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -6.792 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: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -129.271066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.271066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.271066 (E_RNA) where: Base-Base interactions energy: -44.344 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.500 local terms energy: -84.427108 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -459.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.260349 (E_RNA) where: Base-Base interactions energy: -305.215 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.278 local terms energy: -153.767405 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -479.651740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.651740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.651740 (E_RNA) where: Base-Base interactions energy: -329.010 where: short stacking energy: -135.689 Base-Backbone interact. energy: -1.050 local terms energy: -149.592034 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -401.343044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.343044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.343044 (E_RNA) where: Base-Base interactions energy: -265.931 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.284 local terms energy: -135.128235 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -432.223889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.223889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.223889 (E_RNA) where: Base-Base interactions energy: -289.042 where: short stacking energy: -115.684 Base-Backbone interact. energy: -1.331 local terms energy: -141.851319 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -35.195 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: 475 Temperature: 1.100000 Total energy: -372.953689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.953689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.953689 (E_RNA) where: Base-Base interactions energy: -238.594 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.412 local terms energy: -133.948318 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -35.338 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -349.835151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.835151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.835151 (E_RNA) where: Base-Base interactions energy: -216.649 where: short stacking energy: -85.256 Base-Backbone interact. energy: -0.541 local terms energy: -132.645981 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -23.940 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: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -281.499752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.499752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.499752 (E_RNA) where: Base-Base interactions energy: -179.128 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.741 local terms energy: -101.630623 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -154.589416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.589416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.589416 (E_RNA) where: Base-Base interactions energy: -58.710 where: short stacking energy: -55.425 Base-Backbone interact. energy: -0.483 local terms energy: -95.396577 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -5.889 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -141.875491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.875491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.875491 (E_RNA) where: Base-Base interactions energy: -54.906 where: short stacking energy: -47.661 Base-Backbone interact. energy: 0.355 local terms energy: -87.324096 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -12.739 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -127.860209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.860209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.860209 (E_RNA) where: Base-Base interactions energy: -59.153 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.844 local terms energy: -67.862431 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: 2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -490.128158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.128158 (E_RNA) where: Base-Base interactions energy: -336.032 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.042 local terms energy: -154.053894 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -445.905709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.905709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.905709 (E_RNA) where: Base-Base interactions energy: -299.220 where: short stacking energy: -132.999 Base-Backbone interact. energy: -2.605 local terms energy: -144.081208 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -440.591046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.591046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.591046 (E_RNA) where: Base-Base interactions energy: -293.813 where: short stacking energy: -119.973 Base-Backbone interact. energy: -0.299 local terms energy: -146.479601 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -38.573 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: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -403.007153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.007153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.007153 (E_RNA) where: Base-Base interactions energy: -271.529 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.017 local terms energy: -131.460949 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -39.391 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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -374.971643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.971643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.971643 (E_RNA) where: Base-Base interactions energy: -244.897 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.632 local terms energy: -129.442745 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -336.033956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.033956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.033956 (E_RNA) where: Base-Base interactions energy: -201.431 where: short stacking energy: -90.809 Base-Backbone interact. energy: -0.243 local terms energy: -134.360028 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -292.160409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.160409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.160409 (E_RNA) where: Base-Base interactions energy: -180.744 where: short stacking energy: -77.417 Base-Backbone interact. energy: -0.462 local terms energy: -110.954670 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -21.590 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: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -168.539444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.539444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.539444 (E_RNA) where: Base-Base interactions energy: -76.725 where: short stacking energy: -42.338 Base-Backbone interact. energy: -0.484 local terms energy: -91.330048 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -135.502234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.502234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.502234 (E_RNA) where: Base-Base interactions energy: -60.238 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.635 local terms energy: -74.629059 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -2.558 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: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -125.572511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.572511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.572511 (E_RNA) where: Base-Base interactions energy: -39.072 where: short stacking energy: -32.839 Base-Backbone interact. energy: -0.002 local terms energy: -86.498574 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -2.927 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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -483.757009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.757009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.757009 (E_RNA) where: Base-Base interactions energy: -325.736 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.000 local terms energy: -158.020824 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -44.666 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: 477 Temperature: 0.950000 Total energy: -451.671955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.671955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.671955 (E_RNA) where: Base-Base interactions energy: -306.764 where: short stacking energy: -122.494 Base-Backbone interact. energy: -0.385 local terms energy: -144.522745 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -430.290075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.290075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.290075 (E_RNA) where: Base-Base interactions energy: -285.841 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.890 local terms energy: -143.558750 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -389.647562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.647562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.647562 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -115.297 Base-Backbone interact. energy: -1.056 local terms energy: -132.541426 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -366.922192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.922192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.922192 (E_RNA) where: Base-Base interactions energy: -235.320 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.396 local terms energy: -131.205523 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -325.962992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.962992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.962992 (E_RNA) where: Base-Base interactions energy: -202.992 where: short stacking energy: -83.403 Base-Backbone interact. energy: 0.319 local terms energy: -123.290331 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -313.649874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.649874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.649874 (E_RNA) where: Base-Base interactions energy: -190.785 where: short stacking energy: -90.123 Base-Backbone interact. energy: -0.181 local terms energy: -122.683469 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -25.872 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: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -138.271950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.271950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.271950 (E_RNA) where: Base-Base interactions energy: -49.092 where: short stacking energy: -35.340 Base-Backbone interact. energy: -0.438 local terms energy: -88.741665 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.985 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -141.823921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.823921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.823921 (E_RNA) where: Base-Base interactions energy: -53.301 where: short stacking energy: -44.613 Base-Backbone interact. energy: -0.463 local terms energy: -88.059697 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -136.879935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.879935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.879935 (E_RNA) where: Base-Base interactions energy: -46.978 where: short stacking energy: -29.150 Base-Backbone interact. energy: -0.895 local terms energy: -89.006603 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -456.532090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.532090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.532090 (E_RNA) where: Base-Base interactions energy: -311.434 where: short stacking energy: -127.225 Base-Backbone interact. energy: -2.395 local terms energy: -142.703396 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -472.669944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.669944 (E_RNA) where: Base-Base interactions energy: -322.074 where: short stacking energy: -138.735 Base-Backbone interact. energy: -0.017 local terms energy: -150.578332 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -46.263 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -421.631102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.631102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.631102 (E_RNA) where: Base-Base interactions energy: -292.019 where: short stacking energy: -126.754 Base-Backbone interact. energy: -0.782 local terms energy: -128.829973 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -384.294979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.294979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.294979 (E_RNA) where: Base-Base interactions energy: -265.410 where: short stacking energy: -118.528 Base-Backbone interact. energy: 0.059 local terms energy: -118.943334 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -369.806277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.806277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806277 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.535 local terms energy: -127.553341 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -34.200 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: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -359.107122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.107122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.107122 (E_RNA) where: Base-Base interactions energy: -228.294 where: short stacking energy: -102.962 Base-Backbone interact. energy: 3.203 local terms energy: -134.015714 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -286.866576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.866576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.866576 (E_RNA) where: Base-Base interactions energy: -181.273 where: short stacking energy: -70.475 Base-Backbone interact. energy: -0.131 local terms energy: -105.462134 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -12.823 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: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -141.989130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.989130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.989130 (E_RNA) where: Base-Base interactions energy: -49.439 where: short stacking energy: -41.545 Base-Backbone interact. energy: -0.442 local terms energy: -92.108019 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: 5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -128.606868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.606868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.606868 (E_RNA) where: Base-Base interactions energy: -43.594 where: short stacking energy: -30.550 Base-Backbone interact. energy: -0.256 local terms energy: -84.756579 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.368 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -129.068113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.068113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.068113 (E_RNA) where: Base-Base interactions energy: -39.615 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.346 local terms energy: -89.107325 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -474.499157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.499157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.499157 (E_RNA) where: Base-Base interactions energy: -327.281 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.424 local terms energy: -146.794284 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -465.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.794502 (E_RNA) where: Base-Base interactions energy: -316.331 where: short stacking energy: -137.654 Base-Backbone interact. energy: 0.051 local terms energy: -149.514007 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -412.069188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.069188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.069188 (E_RNA) where: Base-Base interactions energy: -276.259 where: short stacking energy: -123.469 Base-Backbone interact. energy: -0.677 local terms energy: -135.133062 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -381.804429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.804429 (E_RNA) where: Base-Base interactions energy: -246.317 where: short stacking energy: -111.663 Base-Backbone interact. energy: -0.074 local terms energy: -135.412829 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -381.295151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.295151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.295151 (E_RNA) where: Base-Base interactions energy: -255.328 where: short stacking energy: -113.757 Base-Backbone interact. energy: -0.031 local terms energy: -125.935726 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -357.238800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.238800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.238800 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -102.565 Base-Backbone interact. energy: 0.213 local terms energy: -109.203536 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -308.243008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.243008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.243008 (E_RNA) where: Base-Base interactions energy: -202.735 where: short stacking energy: -78.629 Base-Backbone interact. energy: -0.113 local terms energy: -105.394492 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -23.135 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: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -145.573086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.573086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.573086 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -43.563 Base-Backbone interact. energy: -0.223 local terms energy: -101.786936 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -145.472231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.472231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.472231 (E_RNA) where: Base-Base interactions energy: -53.224 where: short stacking energy: -49.106 Base-Backbone interact. energy: 0.055 local terms energy: -92.302326 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -122.863458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.863458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.863458 (E_RNA) where: Base-Base interactions energy: -45.882 where: short stacking energy: -29.442 Base-Backbone interact. energy: 0.833 local terms energy: -77.815360 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: 4.929 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -482.978310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.978310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.978310 (E_RNA) where: Base-Base interactions energy: -331.396 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.018 local terms energy: -151.564484 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -452.386605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.386605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.386605 (E_RNA) where: Base-Base interactions energy: -304.117 where: short stacking energy: -124.021 Base-Backbone interact. energy: -0.272 local terms energy: -147.997523 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -39.036 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -390.226000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.226000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.226000 (E_RNA) where: Base-Base interactions energy: -263.355 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.027 local terms energy: -126.844317 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -35.225 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: 480 Temperature: 1.050000 Total energy: -435.927648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.927648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.927648 (E_RNA) where: Base-Base interactions energy: -298.413 where: short stacking energy: -130.529 Base-Backbone interact. energy: -0.719 local terms energy: -136.795458 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -368.957772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.957772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.957772 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -106.060 Base-Backbone interact. energy: 0.707 local terms energy: -126.136270 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -34.893 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: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -348.386886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.386886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.386886 (E_RNA) where: Base-Base interactions energy: -230.547 where: short stacking energy: -96.237 Base-Backbone interact. energy: -1.300 local terms energy: -116.539534 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -24.638 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: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -281.263215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.263215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.263215 (E_RNA) where: Base-Base interactions energy: -172.792 where: short stacking energy: -83.042 Base-Backbone interact. energy: 0.342 local terms energy: -108.813176 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -28.752 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: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -130.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.657196 (E_RNA) where: Base-Base interactions energy: -56.511 where: short stacking energy: -34.983 Base-Backbone interact. energy: 1.442 local terms energy: -75.587480 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -136.115412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.115412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.115412 (E_RNA) where: Base-Base interactions energy: -62.477 where: short stacking energy: -43.672 Base-Backbone interact. energy: 0.085 local terms energy: -73.723571 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -117.759039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.759039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.759039 (E_RNA) where: Base-Base interactions energy: -29.627 where: short stacking energy: -29.170 Base-Backbone interact. energy: -0.244 local terms energy: -87.887797 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -479.419779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.419779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.419779 (E_RNA) where: Base-Base interactions energy: -323.393 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.121 local terms energy: -155.905854 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -44.111 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: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -444.733681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.733681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.733681 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.110 local terms energy: -137.330224 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.369 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -377.763174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.763174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.763174 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -96.909 Base-Backbone interact. energy: -0.184 local terms energy: -141.825575 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -423.089154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.089154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.089154 (E_RNA) where: Base-Base interactions energy: -277.525 where: short stacking energy: -130.209 Base-Backbone interact. energy: -0.700 local terms energy: -144.864002 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -381.725923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.725923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.725923 (E_RNA) where: Base-Base interactions energy: -239.136 where: short stacking energy: -97.223 Base-Backbone interact. energy: -0.165 local terms energy: -142.424043 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -340.193596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.193596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.193596 (E_RNA) where: Base-Base interactions energy: -226.938 where: short stacking energy: -98.164 Base-Backbone interact. energy: 0.192 local terms energy: -113.447348 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -27.350 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: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -284.021168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.021168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.021168 (E_RNA) where: Base-Base interactions energy: -158.723 where: short stacking energy: -85.170 Base-Backbone interact. energy: -0.267 local terms energy: -125.031708 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -19.885 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: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -159.263909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.263909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.263909 (E_RNA) where: Base-Base interactions energy: -59.692 where: short stacking energy: -49.334 Base-Backbone interact. energy: -0.241 local terms energy: -99.330276 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.938 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: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -131.001439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.001439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.001439 (E_RNA) where: Base-Base interactions energy: -53.614 where: short stacking energy: -25.824 Base-Backbone interact. energy: -0.147 local terms energy: -77.241123 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: 8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -123.688320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.688320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.688320 (E_RNA) where: Base-Base interactions energy: -29.320 where: short stacking energy: -16.133 Base-Backbone interact. energy: -1.319 local terms energy: -93.049030 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: 5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -485.717715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.717715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.717715 (E_RNA) where: Base-Base interactions energy: -332.625 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.132 local terms energy: -152.961347 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.791 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -441.154859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.154859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.154859 (E_RNA) where: Base-Base interactions energy: -300.523 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.199 local terms energy: -140.432852 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -431.094049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.094049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.094049 (E_RNA) where: Base-Base interactions energy: -284.145 where: short stacking energy: -127.028 Base-Backbone interact. energy: -1.039 local terms energy: -145.910037 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -43.047 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -385.665548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.665548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.665548 (E_RNA) where: Base-Base interactions energy: -252.434 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.952 local terms energy: -132.279365 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -371.151172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.151172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.151172 (E_RNA) where: Base-Base interactions energy: -236.312 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.877 local terms energy: -133.962416 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -351.449696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.449696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.449696 (E_RNA) where: Base-Base interactions energy: -238.795 where: short stacking energy: -103.676 Base-Backbone interact. energy: 1.617 local terms energy: -114.271612 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -28.056 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: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -243.904097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.904097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.904097 (E_RNA) where: Base-Base interactions energy: -142.820 where: short stacking energy: -71.070 Base-Backbone interact. energy: 0.183 local terms energy: -101.266385 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -191.477065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.477065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.477065 (E_RNA) where: Base-Base interactions energy: -93.888 where: short stacking energy: -58.913 Base-Backbone interact. energy: -0.606 local terms energy: -96.983048 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -140.158001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.158001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.158001 (E_RNA) where: Base-Base interactions energy: -53.667 where: short stacking energy: -40.856 Base-Backbone interact. energy: -0.431 local terms energy: -86.060056 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -133.479758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.479758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.479758 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -34.789 Base-Backbone interact. energy: -1.014 local terms energy: -83.571786 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -16.378 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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -472.612640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.612640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.612640 (E_RNA) where: Base-Base interactions energy: -323.011 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.708 local terms energy: -148.894316 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -47.303 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -440.340604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.340604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.340604 (E_RNA) where: Base-Base interactions energy: -287.345 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.692 local terms energy: -152.304109 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -38.578 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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -440.177728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.177728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.177728 (E_RNA) where: Base-Base interactions energy: -291.371 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.308 local terms energy: -148.499058 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -352.286379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.286379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.286379 (E_RNA) where: Base-Base interactions energy: -224.650 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.163 local terms energy: -127.473278 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -342.718547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.718547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.718547 (E_RNA) where: Base-Base interactions energy: -212.369 where: short stacking energy: -94.739 Base-Backbone interact. energy: -0.404 local terms energy: -129.945588 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -355.535156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.535156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.535156 (E_RNA) where: Base-Base interactions energy: -231.718 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.729 local terms energy: -123.087796 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -254.318267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.318267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.318267 (E_RNA) where: Base-Base interactions energy: -152.366 where: short stacking energy: -78.002 Base-Backbone interact. energy: 1.928 local terms energy: -103.880113 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -144.635071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.635071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.635071 (E_RNA) where: Base-Base interactions energy: -48.960 where: short stacking energy: -35.336 Base-Backbone interact. energy: -0.231 local terms energy: -95.444606 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -11.562 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -147.974244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.974244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.974244 (E_RNA) where: Base-Base interactions energy: -69.746 where: short stacking energy: -43.555 Base-Backbone interact. energy: 2.270 local terms energy: -80.497615 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -116.139322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.139322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.139322 (E_RNA) where: Base-Base interactions energy: -42.016 where: short stacking energy: -27.624 Base-Backbone interact. energy: -0.821 local terms energy: -73.301761 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: 2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -478.025239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.025239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.025239 (E_RNA) where: Base-Base interactions energy: -321.412 where: short stacking energy: -141.706 Base-Backbone interact. energy: -1.203 local terms energy: -155.409945 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -439.187534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.187534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.187534 (E_RNA) where: Base-Base interactions energy: -296.764 where: short stacking energy: -115.427 Base-Backbone interact. energy: -1.093 local terms energy: -141.330181 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -438.193025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.193025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.193025 (E_RNA) where: Base-Base interactions energy: -296.864 where: short stacking energy: -126.998 Base-Backbone interact. energy: -0.819 local terms energy: -140.509276 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -364.283681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.283681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.283681 (E_RNA) where: Base-Base interactions energy: -232.607 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.784 local terms energy: -130.892352 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -22.548 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: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -347.207579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.207579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.207579 (E_RNA) where: Base-Base interactions energy: -220.151 where: short stacking energy: -89.258 Base-Backbone interact. energy: -0.351 local terms energy: -126.705887 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -305.685440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.685440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.685440 (E_RNA) where: Base-Base interactions energy: -196.989 where: short stacking energy: -88.412 Base-Backbone interact. energy: 1.482 local terms energy: -110.178939 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -247.099652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.099652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.099652 (E_RNA) where: Base-Base interactions energy: -160.125 where: short stacking energy: -75.644 Base-Backbone interact. energy: -0.078 local terms energy: -86.896741 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -147.025434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.025434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.025434 (E_RNA) where: Base-Base interactions energy: -55.756 where: short stacking energy: -52.515 Base-Backbone interact. energy: -0.402 local terms energy: -90.866663 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -14.334 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: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -143.114272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.114272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.114272 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -39.300 Base-Backbone interact. energy: -0.164 local terms energy: -96.108349 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -122.779164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.779164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.779164 (E_RNA) where: Base-Base interactions energy: -46.835 where: short stacking energy: -18.119 Base-Backbone interact. energy: -0.585 local terms energy: -75.359340 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: 8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -474.463257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.463257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.463257 (E_RNA) where: Base-Base interactions energy: -316.395 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.668 local terms energy: -157.400367 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -458.297557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.297557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.297557 (E_RNA) where: Base-Base interactions energy: -301.304 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.510 local terms energy: -156.483734 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -417.122140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.122140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.122140 (E_RNA) where: Base-Base interactions energy: -287.275 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.543 local terms energy: -129.303418 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -40.371 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -375.760040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.760040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.760040 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.048 local terms energy: -134.025605 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -327.076288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.076288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.076288 (E_RNA) where: Base-Base interactions energy: -219.029 where: short stacking energy: -96.895 Base-Backbone interact. energy: 1.068 local terms energy: -109.115183 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -12.381 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -350.282754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.282754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.282754 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.548 local terms energy: -121.881931 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -249.914724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.914724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.914724 (E_RNA) where: Base-Base interactions energy: -144.359 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.675 local terms energy: -104.881227 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -141.366402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.366402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.366402 (E_RNA) where: Base-Base interactions energy: -65.616 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.117 local terms energy: -75.633479 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -9.047 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -121.793026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.793026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.793026 (E_RNA) where: Base-Base interactions energy: -43.179 where: short stacking energy: -42.242 Base-Backbone interact. energy: -0.373 local terms energy: -78.241160 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -123.533003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.533003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.533003 (E_RNA) where: Base-Base interactions energy: -43.111 where: short stacking energy: -38.701 Base-Backbone interact. energy: -0.603 local terms energy: -79.819166 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -478.231142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.231142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.231142 (E_RNA) where: Base-Base interactions energy: -311.445 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.077 local terms energy: -166.709852 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -444.764299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.764299 (E_RNA) where: Base-Base interactions energy: -294.555 where: short stacking energy: -135.725 Base-Backbone interact. energy: -0.050 local terms energy: -150.158882 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -417.240958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.240958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.240958 (E_RNA) where: Base-Base interactions energy: -283.196 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.148 local terms energy: -133.896416 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -37.158 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -391.413367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.413367 (E_RNA) where: Base-Base interactions energy: -258.025 where: short stacking energy: -95.729 Base-Backbone interact. energy: -1.549 local terms energy: -131.839674 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -354.628592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.628592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.628592 (E_RNA) where: Base-Base interactions energy: -232.964 where: short stacking energy: -93.263 Base-Backbone interact. energy: 0.044 local terms energy: -121.708768 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -358.283497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.283497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.283497 (E_RNA) where: Base-Base interactions energy: -235.442 where: short stacking energy: -105.032 Base-Backbone interact. energy: -1.895 local terms energy: -120.946597 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -240.975349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.975349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.975349 (E_RNA) where: Base-Base interactions energy: -148.466 where: short stacking energy: -62.702 Base-Backbone interact. energy: 0.142 local terms energy: -92.651289 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -9.192 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: 486 Temperature: 1.250000 Total energy: -147.667883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.667883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.667883 (E_RNA) where: Base-Base interactions energy: -60.958 where: short stacking energy: -45.012 Base-Backbone interact. energy: 0.498 local terms energy: -87.208295 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -137.455860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.455860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.455860 (E_RNA) where: Base-Base interactions energy: -51.106 where: short stacking energy: -44.536 Base-Backbone interact. energy: -0.317 local terms energy: -86.033791 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -124.969597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.969597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.969597 (E_RNA) where: Base-Base interactions energy: -40.389 where: short stacking energy: -40.389 Base-Backbone interact. energy: -0.550 local terms energy: -84.030062 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -478.655550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.655550 (E_RNA) where: Base-Base interactions energy: -316.091 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.712 local terms energy: -161.852818 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -451.592710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.592710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.592710 (E_RNA) where: Base-Base interactions energy: -295.776 where: short stacking energy: -145.531 Base-Backbone interact. energy: -0.252 local terms energy: -155.564403 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -48.286 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -435.425735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.425735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.425735 (E_RNA) where: Base-Base interactions energy: -296.020 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.317 local terms energy: -139.088702 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -378.752448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.752448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.752448 (E_RNA) where: Base-Base interactions energy: -238.979 where: short stacking energy: -108.129 Base-Backbone interact. energy: -2.325 local terms energy: -137.449388 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -367.961891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.961891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.961891 (E_RNA) where: Base-Base interactions energy: -245.667 where: short stacking energy: -97.343 Base-Backbone interact. energy: -1.203 local terms energy: -121.091849 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -372.557100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.557100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.557100 (E_RNA) where: Base-Base interactions energy: -254.665 where: short stacking energy: -111.694 Base-Backbone interact. energy: -1.634 local terms energy: -116.258181 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -233.311695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.311695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.311695 (E_RNA) where: Base-Base interactions energy: -129.830 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.266 local terms energy: -103.215907 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -12.035 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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -141.189986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.189986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.189986 (E_RNA) where: Base-Base interactions energy: -46.031 where: short stacking energy: -34.868 Base-Backbone interact. energy: 0.038 local terms energy: -95.197329 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -0.731 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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -143.134798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.134798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.134798 (E_RNA) where: Base-Base interactions energy: -65.421 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.258 local terms energy: -77.455636 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -12.789 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: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -119.183241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.183241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.183241 (E_RNA) where: Base-Base interactions energy: -38.816 where: short stacking energy: -31.922 Base-Backbone interact. energy: 0.888 local terms energy: -81.255338 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: 2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -473.070973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.070973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.070973 (E_RNA) where: Base-Base interactions energy: -319.672 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.017 local terms energy: -153.382314 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.449 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: 488 Temperature: 0.950000 Total energy: -431.933106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.933106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.933106 (E_RNA) where: Base-Base interactions energy: -300.860 where: short stacking energy: -132.688 Base-Backbone interact. energy: -1.110 local terms energy: -129.962872 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -429.158005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.158005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.158005 (E_RNA) where: Base-Base interactions energy: -288.548 where: short stacking energy: -117.865 Base-Backbone interact. energy: 0.958 local terms energy: -141.568052 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -384.762779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.762779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.762779 (E_RNA) where: Base-Base interactions energy: -251.807 where: short stacking energy: -111.190 Base-Backbone interact. energy: -0.756 local terms energy: -132.199251 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -363.723213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.723213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.723213 (E_RNA) where: Base-Base interactions energy: -245.226 where: short stacking energy: -98.800 Base-Backbone interact. energy: -2.615 local terms energy: -115.881949 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -25.048 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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -367.376560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.376560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.376560 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -101.398 Base-Backbone interact. energy: 0.465 local terms energy: -111.928342 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -274.354858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.354858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.354858 (E_RNA) where: Base-Base interactions energy: -165.721 where: short stacking energy: -76.875 Base-Backbone interact. energy: -0.061 local terms energy: -108.573124 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -160.151897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.151897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.151897 (E_RNA) where: Base-Base interactions energy: -77.256 where: short stacking energy: -42.729 Base-Backbone interact. energy: -0.657 local terms energy: -82.238324 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -12.563 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: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -127.388536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.388536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.388536 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -38.092 Base-Backbone interact. energy: -1.156 local terms energy: -85.580100 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: 0.219 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: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -126.923399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.923399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.923399 (E_RNA) where: Base-Base interactions energy: -42.499 where: short stacking energy: -32.298 Base-Backbone interact. energy: 3.671 local terms energy: -88.095346 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: 6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -477.745851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.745851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745851 (E_RNA) where: Base-Base interactions energy: -319.234 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.008 local terms energy: -158.504100 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -47.692 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: 489 Temperature: 0.950000 Total energy: -457.771710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.771710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771710 (E_RNA) where: Base-Base interactions energy: -316.053 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.485 local terms energy: -141.234134 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -41.222 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: 489 Temperature: 1.000000 Total energy: -422.846574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.846574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.846574 (E_RNA) where: Base-Base interactions energy: -281.265 where: short stacking energy: -131.482 Base-Backbone interact. energy: -0.002 local terms energy: -141.580188 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -351.569008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.569008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.569008 (E_RNA) where: Base-Base interactions energy: -228.710 where: short stacking energy: -79.397 Base-Backbone interact. energy: -1.146 local terms energy: -121.712927 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -375.793042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.793042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.793042 (E_RNA) where: Base-Base interactions energy: -237.931 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.281 local terms energy: -137.581305 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -333.562445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.562445 (E_RNA) where: Base-Base interactions energy: -200.747 where: short stacking energy: -94.882 Base-Backbone interact. energy: -0.464 local terms energy: -132.351466 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -221.267642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.267642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.267642 (E_RNA) where: Base-Base interactions energy: -114.584 where: short stacking energy: -50.634 Base-Backbone interact. energy: -1.176 local terms energy: -105.508271 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -147.597986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.597986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.597986 (E_RNA) where: Base-Base interactions energy: -67.356 where: short stacking energy: -46.084 Base-Backbone interact. energy: -1.082 local terms energy: -79.159640 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -148.684106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.684106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.684106 (E_RNA) where: Base-Base interactions energy: -74.708 where: short stacking energy: -40.919 Base-Backbone interact. energy: -0.723 local terms energy: -73.253439 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -2.583 tors. eta vs tors. theta energy: 5.972 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: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -133.138620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.138620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.138620 (E_RNA) where: Base-Base interactions energy: -53.460 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.114 local terms energy: -79.565018 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -478.018382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.018382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.018382 (E_RNA) where: Base-Base interactions energy: -323.554 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.006 local terms energy: -154.457867 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.148 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -456.367501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.367501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.367501 (E_RNA) where: Base-Base interactions energy: -304.078 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.999 local terms energy: -151.290517 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -425.424222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.424222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.424222 (E_RNA) where: Base-Base interactions energy: -281.748 where: short stacking energy: -122.529 Base-Backbone interact. energy: 1.586 local terms energy: -145.262739 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -39.413 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: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -379.345301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.345301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.345301 (E_RNA) where: Base-Base interactions energy: -251.398 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.701 local terms energy: -127.246234 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -29.669 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: 490 Temperature: 1.100000 Total energy: -370.390843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.390843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.390843 (E_RNA) where: Base-Base interactions energy: -240.532 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.209 local terms energy: -129.650393 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -358.747966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.747966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.747966 (E_RNA) where: Base-Base interactions energy: -232.665 where: short stacking energy: -94.863 Base-Backbone interact. energy: 2.734 local terms energy: -128.817107 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -26.404 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -230.339064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.339064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.339064 (E_RNA) where: Base-Base interactions energy: -120.557 where: short stacking energy: -65.973 Base-Backbone interact. energy: -0.449 local terms energy: -109.333130 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -145.440558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.440558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.440558 (E_RNA) where: Base-Base interactions energy: -62.986 where: short stacking energy: -38.530 Base-Backbone interact. energy: -0.021 local terms energy: -82.433648 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -13.001 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: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -160.670288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.670288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.670288 (E_RNA) where: Base-Base interactions energy: -74.273 where: short stacking energy: -41.860 Base-Backbone interact. energy: -0.493 local terms energy: -85.904522 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -125.104472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.104472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.104472 (E_RNA) where: Base-Base interactions energy: -50.684 where: short stacking energy: -46.890 Base-Backbone interact. energy: 0.553 local terms energy: -74.973329 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -478.810088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.810088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.810088 (E_RNA) where: Base-Base interactions energy: -323.541 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.100 local terms energy: -155.169456 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -451.925117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.925117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.925117 (E_RNA) where: Base-Base interactions energy: -297.368 where: short stacking energy: -131.621 Base-Backbone interact. energy: 1.258 local terms energy: -155.814765 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -439.830793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.830793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.830793 (E_RNA) where: Base-Base interactions energy: -300.776 where: short stacking energy: -116.286 Base-Backbone interact. energy: -0.629 local terms energy: -138.425972 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -393.448340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.448340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.448340 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.056 local terms energy: -139.958658 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -354.138002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.138002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.138002 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -95.557 Base-Backbone interact. energy: 0.769 local terms energy: -111.497031 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -389.111033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.111033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.111033 (E_RNA) where: Base-Base interactions energy: -250.336 where: short stacking energy: -108.706 Base-Backbone interact. energy: 0.298 local terms energy: -139.072635 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -226.844670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.844670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.844670 (E_RNA) where: Base-Base interactions energy: -126.046 where: short stacking energy: -48.972 Base-Backbone interact. energy: -0.375 local terms energy: -100.423651 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -16.964 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: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -198.006886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.006886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.006886 (E_RNA) where: Base-Base interactions energy: -113.120 where: short stacking energy: -62.405 Base-Backbone interact. energy: 0.120 local terms energy: -85.006691 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -7.629 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -139.452122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.452122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.452122 (E_RNA) where: Base-Base interactions energy: -51.454 where: short stacking energy: -38.170 Base-Backbone interact. energy: 0.687 local terms energy: -88.685672 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -133.179288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.179288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.179288 (E_RNA) where: Base-Base interactions energy: -52.858 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.061 local terms energy: -80.260035 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -445.496176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.496176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.496176 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.008 local terms energy: -151.497592 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -469.672039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.672039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.672039 (E_RNA) where: Base-Base interactions energy: -316.942 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.096 local terms energy: -152.633914 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -419.136043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.136043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.136043 (E_RNA) where: Base-Base interactions energy: -280.660 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.163 local terms energy: -138.312465 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -416.648969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.648969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.648969 (E_RNA) where: Base-Base interactions energy: -287.985 where: short stacking energy: -113.020 Base-Backbone interact. energy: 2.319 local terms energy: -130.982310 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -31.307 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -357.943103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.943103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.943103 (E_RNA) where: Base-Base interactions energy: -224.059 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.482 local terms energy: -133.401533 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -30.041 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: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -368.579603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.579603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.579603 (E_RNA) where: Base-Base interactions energy: -252.285 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.280 local terms energy: -116.013690 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -35.533 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: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -244.183893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.183893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.183893 (E_RNA) where: Base-Base interactions energy: -141.636 where: short stacking energy: -75.998 Base-Backbone interact. energy: -0.753 local terms energy: -101.794454 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -14.881 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -148.878441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.878441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.878441 (E_RNA) where: Base-Base interactions energy: -50.173 where: short stacking energy: -37.207 Base-Backbone interact. energy: -0.098 local terms energy: -98.607480 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -128.401191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.401191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.401191 (E_RNA) where: Base-Base interactions energy: -45.961 where: short stacking energy: -41.376 Base-Backbone interact. energy: 0.817 local terms energy: -83.257871 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -125.305849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.305849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.305849 (E_RNA) where: Base-Base interactions energy: -59.752 where: short stacking energy: -29.314 Base-Backbone interact. energy: 0.527 local terms energy: -66.080818 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: 3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -449.891467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.891467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.891467 (E_RNA) where: Base-Base interactions energy: -303.619 where: short stacking energy: -133.305 Base-Backbone interact. energy: -1.558 local terms energy: -144.715298 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -38.130 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: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -466.557229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.557229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.557229 (E_RNA) where: Base-Base interactions energy: -313.466 where: short stacking energy: -136.690 Base-Backbone interact. energy: -0.590 local terms energy: -152.501050 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -424.055338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.055338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.055338 (E_RNA) where: Base-Base interactions energy: -276.036 where: short stacking energy: -122.541 Base-Backbone interact. energy: -1.883 local terms energy: -146.136364 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -410.639609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.639609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639609 (E_RNA) where: Base-Base interactions energy: -276.628 where: short stacking energy: -113.187 Base-Backbone interact. energy: -0.283 local terms energy: -133.728157 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -354.823175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.823175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.823175 (E_RNA) where: Base-Base interactions energy: -236.543 where: short stacking energy: -104.271 Base-Backbone interact. energy: -1.926 local terms energy: -116.354651 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -29.887 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -375.564947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.564947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.564947 (E_RNA) where: Base-Base interactions energy: -247.318 where: short stacking energy: -111.319 Base-Backbone interact. energy: 0.362 local terms energy: -128.608838 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -257.243688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.243688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.243688 (E_RNA) where: Base-Base interactions energy: -147.062 where: short stacking energy: -77.540 Base-Backbone interact. energy: 0.134 local terms energy: -110.315406 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -19.827 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: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -148.812763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.812763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.812763 (E_RNA) where: Base-Base interactions energy: -61.000 where: short stacking energy: -49.095 Base-Backbone interact. energy: -0.480 local terms energy: -87.333488 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -2.813 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: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -135.398455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.398455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.398455 (E_RNA) where: Base-Base interactions energy: -39.304 where: short stacking energy: -27.579 Base-Backbone interact. energy: -0.625 local terms energy: -95.469605 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -15.598 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: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -114.746643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.746643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.746643 (E_RNA) where: Base-Base interactions energy: -50.049 where: short stacking energy: -36.612 Base-Backbone interact. energy: -0.363 local terms energy: -64.334930 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: 1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -476.119578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.119578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.119578 (E_RNA) where: Base-Base interactions energy: -319.767 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.351 local terms energy: -156.001831 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -439.889153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.889153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.889153 (E_RNA) where: Base-Base interactions energy: -290.176 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.016 local terms energy: -149.696575 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -429.574479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.574479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.574479 (E_RNA) where: Base-Base interactions energy: -293.518 where: short stacking energy: -123.919 Base-Backbone interact. energy: 0.044 local terms energy: -136.100650 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -413.504877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.504877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.504877 (E_RNA) where: Base-Base interactions energy: -273.463 where: short stacking energy: -131.686 Base-Backbone interact. energy: -0.382 local terms energy: -139.660111 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -43.159 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -406.181921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.181921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.181921 (E_RNA) where: Base-Base interactions energy: -269.209 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.397 local terms energy: -136.575349 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -342.176676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.176676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.176676 (E_RNA) where: Base-Base interactions energy: -220.980 where: short stacking energy: -99.445 Base-Backbone interact. energy: -0.639 local terms energy: -120.557137 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -26.194 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: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -257.562335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.562335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.562335 (E_RNA) where: Base-Base interactions energy: -142.447 where: short stacking energy: -64.436 Base-Backbone interact. energy: -0.064 local terms energy: -115.050888 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -19.917 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: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -142.468971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.468971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.468971 (E_RNA) where: Base-Base interactions energy: -58.769 where: short stacking energy: -49.685 Base-Backbone interact. energy: -0.278 local terms energy: -83.422002 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -132.063657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.063657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.063657 (E_RNA) where: Base-Base interactions energy: -52.787 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.262 local terms energy: -79.014606 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -0.312 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: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -149.227030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.227030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.227030 (E_RNA) where: Base-Base interactions energy: -58.059 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.298 local terms energy: -90.869579 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -481.029208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.029208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.029208 (E_RNA) where: Base-Base interactions energy: -328.763 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.119 local terms energy: -152.146875 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -452.152564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.152564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.152564 (E_RNA) where: Base-Base interactions energy: -310.113 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.577 local terms energy: -141.462362 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -435.987275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.987275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.987275 (E_RNA) where: Base-Base interactions energy: -284.108 where: short stacking energy: -138.317 Base-Backbone interact. energy: -1.439 local terms energy: -150.440744 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -402.667262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.667262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.667262 (E_RNA) where: Base-Base interactions energy: -277.695 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.186 local terms energy: -124.785905 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -29.504 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: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -367.826362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.826362 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -102.205 Base-Backbone interact. energy: -1.835 local terms energy: -117.502551 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -238.436629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.436629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.436629 (E_RNA) where: Base-Base interactions energy: -130.105 where: short stacking energy: -57.697 Base-Backbone interact. energy: -0.568 local terms energy: -107.763664 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -319.101682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.101682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.101682 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -94.062 Base-Backbone interact. energy: 2.714 local terms energy: -107.884129 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -17.964 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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -142.311722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.311722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.311722 (E_RNA) where: Base-Base interactions energy: -48.426 where: short stacking energy: -42.872 Base-Backbone interact. energy: -0.866 local terms energy: -93.020200 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -132.850421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.850421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.850421 (E_RNA) where: Base-Base interactions energy: -44.941 where: short stacking energy: -43.512 Base-Backbone interact. energy: -0.540 local terms energy: -87.369023 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -9.364 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: 495 Temperature: 1.350000 Total energy: -137.324681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.324681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.324681 (E_RNA) where: Base-Base interactions energy: -44.880 where: short stacking energy: -40.779 Base-Backbone interact. energy: 0.769 local terms energy: -93.213904 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -480.763990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.763990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.763990 (E_RNA) where: Base-Base interactions energy: -324.204 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.096 local terms energy: -156.463864 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -449.453796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.453796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.453796 (E_RNA) where: Base-Base interactions energy: -298.801 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.594 local terms energy: -150.058489 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -435.821656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.821656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.821656 (E_RNA) where: Base-Base interactions energy: -287.832 where: short stacking energy: -128.007 Base-Backbone interact. energy: -1.396 local terms energy: -146.594172 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -381.938616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.938616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.938616 (E_RNA) where: Base-Base interactions energy: -239.808 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.072 local terms energy: -142.057861 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -398.599322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.599322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.599322 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.463 local terms energy: -136.671658 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -257.931725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.931725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.931725 (E_RNA) where: Base-Base interactions energy: -144.128 where: short stacking energy: -75.824 Base-Backbone interact. energy: 0.723 local terms energy: -114.526329 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -16.391 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: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -317.242586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.242586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.242586 (E_RNA) where: Base-Base interactions energy: -201.189 where: short stacking energy: -90.085 Base-Backbone interact. energy: -0.174 local terms energy: -115.879302 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -159.217283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.217283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.217283 (E_RNA) where: Base-Base interactions energy: -74.887 where: short stacking energy: -50.081 Base-Backbone interact. energy: -1.703 local terms energy: -82.627345 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -11.668 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -127.814712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.814712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.814712 (E_RNA) where: Base-Base interactions energy: -40.917 where: short stacking energy: -38.126 Base-Backbone interact. energy: 1.236 local terms energy: -88.134418 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -18.900 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -123.486338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.486338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.486338 (E_RNA) where: Base-Base interactions energy: -36.770 where: short stacking energy: -34.398 Base-Backbone interact. energy: -0.015 local terms energy: -86.701468 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: 2.243 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: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -477.789464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.789464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.789464 (E_RNA) where: Base-Base interactions energy: -328.081 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.936 local terms energy: -148.772542 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -445.751907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.751907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.751907 (E_RNA) where: Base-Base interactions energy: -297.706 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.544 local terms energy: -147.502262 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -435.426258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.426258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.426258 (E_RNA) where: Base-Base interactions energy: -297.169 where: short stacking energy: -117.193 Base-Backbone interact. energy: -0.627 local terms energy: -137.630341 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -34.274 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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -394.792844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.792844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.792844 (E_RNA) where: Base-Base interactions energy: -258.879 where: short stacking energy: -104.624 Base-Backbone interact. energy: -0.674 local terms energy: -135.239710 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -374.441948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.441948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.441948 (E_RNA) where: Base-Base interactions energy: -239.396 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.205 local terms energy: -134.840314 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -38.687 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -353.483741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.483741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.483741 (E_RNA) where: Base-Base interactions energy: -239.643 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.484 local terms energy: -113.357079 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -232.186852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.186852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.186852 (E_RNA) where: Base-Base interactions energy: -147.396 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.331 local terms energy: -84.460306 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -7.097 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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -168.716146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.716146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.716146 (E_RNA) where: Base-Base interactions energy: -94.775 where: short stacking energy: -40.268 Base-Backbone interact. energy: 1.213 local terms energy: -75.154037 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -12.247 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: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -128.733131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.733131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.733131 (E_RNA) where: Base-Base interactions energy: -32.463 where: short stacking energy: -29.573 Base-Backbone interact. energy: 1.644 local terms energy: -97.913930 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -133.717828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.717828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.717828 (E_RNA) where: Base-Base interactions energy: -50.999 where: short stacking energy: -30.422 Base-Backbone interact. energy: 0.074 local terms energy: -82.793061 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: 4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -478.602258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.602258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.602258 (E_RNA) where: Base-Base interactions energy: -317.963 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.267 local terms energy: -160.372594 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -448.224438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.224438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.224438 (E_RNA) where: Base-Base interactions energy: -300.047 where: short stacking energy: -138.423 Base-Backbone interact. energy: 0.033 local terms energy: -148.210287 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -44.502 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: 498 Temperature: 1.000000 Total energy: -407.226982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.226982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.226982 (E_RNA) where: Base-Base interactions energy: -270.682 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.545 local terms energy: -135.999616 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -441.218987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.218987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.218987 (E_RNA) where: Base-Base interactions energy: -297.255 where: short stacking energy: -118.000 Base-Backbone interact. energy: -1.934 local terms energy: -142.030965 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -359.921642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.921642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.921642 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -91.840 Base-Backbone interact. energy: -0.956 local terms energy: -125.723491 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -23.500 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: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -329.915550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.915550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.915550 (E_RNA) where: Base-Base interactions energy: -201.146 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.799 local terms energy: -127.970633 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -28.640 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: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -269.592648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.592648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.592648 (E_RNA) where: Base-Base interactions energy: -164.745 where: short stacking energy: -73.511 Base-Backbone interact. energy: -0.254 local terms energy: -104.593830 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -146.019132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.019132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.019132 (E_RNA) where: Base-Base interactions energy: -55.845 where: short stacking energy: -45.625 Base-Backbone interact. energy: -0.349 local terms energy: -89.824741 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -133.583010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.583010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.583010 (E_RNA) where: Base-Base interactions energy: -42.646 where: short stacking energy: -30.674 Base-Backbone interact. energy: -2.474 local terms energy: -88.463270 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: 4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -120.612278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.612278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.612278 (E_RNA) where: Base-Base interactions energy: -38.165 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.231 local terms energy: -82.216791 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -487.113171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.113171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113171 (E_RNA) where: Base-Base interactions energy: -332.791 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.045 local terms energy: -154.277605 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -429.628802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.628802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.628802 (E_RNA) where: Base-Base interactions energy: -289.754 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.436 local terms energy: -139.439317 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -419.407855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.407855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.407855 (E_RNA) where: Base-Base interactions energy: -280.303 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.289 local terms energy: -138.815366 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -41.246 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -429.697799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.697799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.697799 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.519 local terms energy: -131.642781 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -368.729569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.729569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.729569 (E_RNA) where: Base-Base interactions energy: -236.649 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.101 local terms energy: -131.979388 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -315.485974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.485974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.485974 (E_RNA) where: Base-Base interactions energy: -204.441 where: short stacking energy: -79.410 Base-Backbone interact. energy: -0.657 local terms energy: -110.387977 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -256.477163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.477163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.477163 (E_RNA) where: Base-Base interactions energy: -151.128 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.203 local terms energy: -105.145879 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -160.914896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.914896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.914896 (E_RNA) where: Base-Base interactions energy: -80.548 where: short stacking energy: -62.973 Base-Backbone interact. energy: -0.209 local terms energy: -80.158285 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -7.009 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: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -134.598184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.598184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.598184 (E_RNA) where: Base-Base interactions energy: -62.057 where: short stacking energy: -50.997 Base-Backbone interact. energy: 1.943 local terms energy: -74.483720 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -2.770 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -120.934071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.934071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.934071 (E_RNA) where: Base-Base interactions energy: -43.335 where: short stacking energy: -39.963 Base-Backbone interact. energy: -1.076 local terms energy: -76.523131 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: 6.834 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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -471.273900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.273900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.273900 (E_RNA) where: Base-Base interactions energy: -316.367 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.003 local terms energy: -154.903632 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -44.929 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -440.814810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.814810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.814810 (E_RNA) where: Base-Base interactions energy: -298.922 where: short stacking energy: -129.262 Base-Backbone interact. energy: 1.165 local terms energy: -143.058386 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -35.658 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: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -423.617909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.617909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.617909 (E_RNA) where: Base-Base interactions energy: -286.961 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.261 local terms energy: -136.395997 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -32.379 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: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -417.672883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.672883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.672883 (E_RNA) where: Base-Base interactions energy: -270.021 where: short stacking energy: -107.391 Base-Backbone interact. energy: -0.827 local terms energy: -146.825026 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -35.379 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: 500 Temperature: 1.100000 Total energy: -391.679014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.679014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.679014 (E_RNA) where: Base-Base interactions energy: -276.554 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.306 local terms energy: -114.819532 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -28.789 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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -329.027772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.027772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.027772 (E_RNA) where: Base-Base interactions energy: -208.851 where: short stacking energy: -88.093 Base-Backbone interact. energy: -0.022 local terms energy: -120.154886 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -251.041109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.041109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.041109 (E_RNA) where: Base-Base interactions energy: -146.184 where: short stacking energy: -64.663 Base-Backbone interact. energy: -0.393 local terms energy: -104.463921 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -151.912393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.912393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.912393 (E_RNA) where: Base-Base interactions energy: -71.627 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.626 local terms energy: -79.658977 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -5.014 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: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -127.722838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.722838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.722838 (E_RNA) where: Base-Base interactions energy: -50.027 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.680 local terms energy: -77.015884 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -128.209646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.209646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.209646 (E_RNA) where: Base-Base interactions energy: -45.359 where: short stacking energy: -38.553 Base-Backbone interact. energy: -1.096 local terms energy: -81.754772 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -6.937 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: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -488.759969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.759969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.759969 (E_RNA) where: Base-Base interactions energy: -337.327 where: short stacking energy: -145.725 Base-Backbone interact. energy: -0.006 local terms energy: -151.427277 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -446.469067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.469067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.469067 (E_RNA) where: Base-Base interactions energy: -298.701 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.168 local terms energy: -147.600289 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -430.053829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.053829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.053829 (E_RNA) where: Base-Base interactions energy: -286.157 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.173 local terms energy: -143.723462 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -371.454560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.454560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.454560 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -99.021 Base-Backbone interact. energy: 0.860 local terms energy: -126.184707 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -415.420760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.420760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.420760 (E_RNA) where: Base-Base interactions energy: -272.864 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.468 local terms energy: -142.088374 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -39.002 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: 501 Temperature: 1.150000 Total energy: -291.954112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.954112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.954112 (E_RNA) where: Base-Base interactions energy: -176.953 where: short stacking energy: -82.454 Base-Backbone interact. energy: -0.298 local terms energy: -114.703610 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -234.103991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.103991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.103991 (E_RNA) where: Base-Base interactions energy: -132.539 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.884 local terms energy: -100.681471 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -18.181 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: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -142.030537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.030537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.030537 (E_RNA) where: Base-Base interactions energy: -57.719 where: short stacking energy: -52.867 Base-Backbone interact. energy: -0.740 local terms energy: -83.571785 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -9.890 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: 501 Temperature: 1.300000 Total energy: -140.248696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.248696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.248696 (E_RNA) where: Base-Base interactions energy: -57.142 where: short stacking energy: -48.546 Base-Backbone interact. energy: -0.410 local terms energy: -82.696990 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -119.490173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.490173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.490173 (E_RNA) where: Base-Base interactions energy: -33.625 where: short stacking energy: -22.103 Base-Backbone interact. energy: -0.911 local terms energy: -84.954954 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: 6.095 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18005932 moves confirmed later: 18962885 all moves confirmed: 36968817 percent of confirmed moves: 4.621102 current total energy: -452.920719 recalc. total energy: -452.920719 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 27376861 moves confirmed later: 31298960 all moves confirmed: 58675821 percent of confirmed moves: 7.334478 current total energy: -398.640727 recalc. total energy: -398.640727 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24671552 moves confirmed later: 27436700 all moves confirmed: 52108252 percent of confirmed moves: 6.513532 current total energy: -362.708224 recalc. total energy: -362.708224 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 28403859 moves confirmed later: 32538327 all moves confirmed: 60942186 percent of confirmed moves: 7.617773 current total energy: -307.158080 recalc. total energy: -307.158080 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 49218276 moves confirmed later: 59741544 all moves confirmed: 108959820 percent of confirmed moves: 13.619977 current total energy: -329.970159 recalc. total energy: -329.970159 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23804922 moves confirmed later: 26595399 all moves confirmed: 50400321 percent of confirmed moves: 6.300040 current total energy: -205.051781 recalc. total energy: -205.051781 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 38617121 moves confirmed later: 45949651 all moves confirmed: 84566772 percent of confirmed moves: 10.570847 current total energy: -193.574828 recalc. total energy: -193.574828 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 47134481 moves confirmed later: 56902074 all moves confirmed: 104036555 percent of confirmed moves: 13.004569 current total energy: -103.438442 recalc. total energy: -103.438442 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 38364354 moves confirmed later: 45595446 all moves confirmed: 83959800 percent of confirmed moves: 10.494975 current total energy: -78.736157 recalc. total energy: -78.736157 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 49747937 moves confirmed later: 60303574 all moves confirmed: 110051511 percent of confirmed moves: 13.756439 current total energy: -62.381822 recalc. total energy: -62.381822 out arg RESULTS//1/Viangchan-2762aeae_01 Time of doing 8000000 iterations: 5258.235 seconds